(2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid

C18H20N2O6S — CID 2185120

IUPAC(2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCCOC(=O)Nc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H20N2O6S/c1-2-26-18(23)19-14-8-10-15(11-9-14)27(24,25)20-16(17(21)22)12-13-6-4-3-5-7-13/h3-11,16,20H,2,12H2,1H3,(H,19,23)(H,21,22)/t16-/m1/s1
InChIKeyFEFRFGJGRCZESQ-MRXNPFEDSA-N
MW392.43 g/mol
LogP2.23
Rot. Bonds8

About (2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid

(2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 2185120) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is (2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID2185120
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name(2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCCOC(=O)Nc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H20N2O6S/c1-2-26-18(23)19-14-8-10-15(11-9-14)27(24,25)20-16(17(21)22)12-13-6-4-3-5-7-13/h3-11,16,20H,2,12H2,1H3,(H,19,23)(H,21,22)/t16-/m1/s1
InChIKeyFEFRFGJGRCZESQ-MRXNPFEDSA-N
XLogP2.23
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoate
CID 2185117
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
ethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 7112317
2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456318
methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 40521531
N-(4-ethoxyphenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891489
ethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5004126
(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide
CID 30167679
N-(4-ethylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3913906
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
ethyl 2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 101017331
N-(4-chlorophenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891461

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 2185120) is (2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid is CCOC(=O)Nc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is FEFRFGJGRCZESQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-2-26-18(23)19-14-8-10-15(11-9-14)27(24,25)20-16(17(21)22)12-13-6-4-3-5-7-13/h3-11,16,20H,2,12H2,1H3,(H,19,23)(H,21,22)/t16-/m1/s1.
What are the key properties of (2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid?
(2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 392.43 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 2185120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).