(2S)-2-amino-3-[4-[(4-chlorophenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxybenzoyl)amino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]propanoic acid

C64H69ClN8O18S3 — CID 157309932

IUPAC(2S)-2-amino-3-[4-[(4-chlorophenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxybenzoyl)amino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]propanoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(C[C@H](N)C(=O)O)cc2)cc1.COc1cccc(C(=O)Nc2ccc(C[C@H](N)C(=O)O)cc2)c1.COc1cccc(S(=O)(=O)Nc2ccc(C[C@H](N)C(=O)O)cc2)c1.N[C@@H](Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C17H18N2O4.2C16H18N2O5S.C15H15ClN2O4S/c1-23-14-4-2-3-12(10-14)16(20)19-13-7-5-11(6-8-13)9-15(18)17(21)22;1-23-13-6-8-14(9-7-13)24(21,22)18-12-4-2-11(3-5-12)10-15(17)16(19)20;1-23-13-3-2-4-14(10-13)24(21,22)18-12-7-5-11(6-8-12)9-15(17)16(19)20;16-11-3-7-13(8-4-11)23(21,22)18-12-5-1-10(2-6-12)9-14(17)15(19)20/h2-8,10,15H,9,18H2,1H3,(H,19,20)(H,21,22);2-9,15,18H,10,17H2,1H3,(H,19,20);2-8,10,15,18H,9,17H2,1H3,(H,19,20);1-8,14,18H,9,17H2,(H,19,20)/t3*15-;14-/m0000/s1
InChIKeyBCXORIHBHKMDHC-LRSRHZSSSA-N
MW1369.95 g/mol
LogP6.90
Rot. Bonds26

About (2S)-2-amino-3-[4-[(4-chlorophenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxybenzoyl)amino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]propanoic acid

(2S)-2-amino-3-[4-[(4-chlorophenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxybenzoyl)amino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]propanoic acid (PubChem CID 157309932) has the molecular formula C64H69ClN8O18S3 and a molecular weight of 1369.95 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[(4-chlorophenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxybenzoyl)amino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[(4-chlorophenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxybenzoyl)amino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]propanoic acid
PubChem CID157309932
Molecular FormulaC64H69ClN8O18S3
Molecular Weight1369.95 g/mol
Exact Mass1368.36
IUPAC Name(2S)-2-amino-3-[4-[(4-chlorophenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxybenzoyl)amino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]propanoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(C[C@H](N)C(=O)O)cc2)cc1.COc1cccc(C(=O)Nc2ccc(C[C@H](N)C(=O)O)cc2)c1.COc1cccc(S(=O)(=O)Nc2ccc(C[C@H](N)C(=O)O)cc2)c1.N[C@@H](Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C17H18N2O4.2C16H18N2O5S.C15H15ClN2O4S/c1-23-14-4-2-3-12(10-14)16(20)19-13-7-5-11(6-8-13)9-15(18)17(21)22;1-23-13-6-8-14(9-7-13)24(21,22)18-12-4-2-11(3-5-12)10-15(17)16(19)20;1-23-13-3-2-4-14(10-13)24(21,22)18-12-7-5-11(6-8-12)9-15(17)16(19)20;16-11-3-7-13(8-4-11)23(21,22)18-12-5-1-10(2-6-12)9-14(17)15(19)20/h2-8,10,15H,9,18H2,1H3,(H,19,20)(H,21,22);2-9,15,18H,10,17H2,1H3,(H,19,20);2-8,10,15,18H,9,17H2,1H3,(H,19,20);1-8,14,18H,9,17H2,(H,19,20)/t3*15-;14-/m0000/s1
InChIKeyBCXORIHBHKMDHC-LRSRHZSSSA-N
XLogP6.90
TPSA448.58 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001369.95
LogP ≤ 56.90
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Analyze (2S)-2-amino-3-[4-[(4-chlorophenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxybenzoyl)amino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[(4-chlorophenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxybenzoyl)amino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[(4-chlorophenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxybenzoyl)amino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]propanoic acid (CID 157309932) is (2S)-2-amino-3-[4-[(4-chlorophenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxybenzoyl)amino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[(4-chlorophenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxybenzoyl)amino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[(4-chlorophenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxybenzoyl)amino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]propanoic acid is COc1ccc(S(=O)(=O)Nc2ccc(C[C@H](N)C(=O)O)cc2)cc1.COc1cccc(C(=O)Nc2ccc(C[C@H](N)C(=O)O)cc2)c1.COc1cccc(S(=O)(=O)Nc2ccc(C[C@H](N)C(=O)O)cc2)c1.N[C@@H](Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[(4-chlorophenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxybenzoyl)amino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]propanoic acid?
The InChIKey is BCXORIHBHKMDHC-LRSRHZSSSA-N. The full InChI is InChI=1S/C17H18N2O4.2C16H18N2O5S.C15H15ClN2O4S/c1-23-14-4-2-3-12(10-14)16(20)19-13-7-5-11(6-8-13)9-15(18)17(21)22;1-23-13-6-8-14(9-7-13)24(21,22)18-12-4-2-11(3-5-12)10-15(17)16(19)20;1-23-13-3-2-4-14(10-13)24(21,22)18-12-7-5-11(6-8-12)9-15(17)16(19)20;16-11-3-7-13(8-4-11)23(21,22)18-12-5-1-10(2-6-12)9-14(17)15(19)20/h2-8,10,15H,9,18H2,1H3,(H,19,20)(H,21,22);2-9,15,18H,10,17H2,1H3,(H,19,20);2-8,10,15,18H,9,17H2,1H3,(H,19,20);1-8,14,18H,9,17H2,(H,19,20)/t3*15-;14-/m0000/s1.
What are the key properties of (2S)-2-amino-3-[4-[(4-chlorophenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxybenzoyl)amino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[(4-chlorophenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxybenzoyl)amino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]propanoic acid has a molecular weight of 1369.95 g/mol, XLogP of 6.90, 26 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[(4-chlorophenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxybenzoyl)amino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]propanoic acid is sourced from PubChem (CID 157309932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).