(2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid

C20H20N2O8S — CID 20582997

IUPAC(2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc3c(c2)NC(=O)C(CC(=O)O)O3)C(=O)O)cc1
InChIInChI=1S/C20H20N2O8S/c1-11-2-5-13(6-3-11)31(28,29)22-15(20(26)27)9-12-4-7-16-14(8-12)21-19(25)17(30-16)10-18(23)24/h2-8,15,17,22H,9-10H2,1H3,(H,21,25)(H,23,24)(H,26,27)/t15-,17?/m0/s1
InChIKeyZMOAKWHZZVAEHQ-MYJWUSKBSA-N
MW448.45 g/mol
LogP1.14
Rot. Bonds8

About (2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid

(2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 20582997) has the molecular formula C20H20N2O8S and a molecular weight of 448.45 g/mol. Its IUPAC name is (2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID20582997
Molecular FormulaC20H20N2O8S
Molecular Weight448.45 g/mol
Exact Mass448.09
IUPAC Name(2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc3c(c2)NC(=O)C(CC(=O)O)O3)C(=O)O)cc1
InChIInChI=1S/C20H20N2O8S/c1-11-2-5-13(6-3-11)31(28,29)22-15(20(26)27)9-12-4-7-16-14(8-12)21-19(25)17(30-16)10-18(23)24/h2-8,15,17,22H,9-10H2,1H3,(H,21,25)(H,23,24)(H,26,27)/t15-,17?/m0/s1
InChIKeyZMOAKWHZZVAEHQ-MYJWUSKBSA-N
XLogP1.14
TPSA159.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70009459
(2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid
CID 89035744
(2S)-2-(benzenesulfonamido)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid
CID 20583017
(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008
(2S)-3-(3-amino-4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 69073964
(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonylamino]hexanoic acid
CID 42587865
2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 87106127
(2R)-3-(4-fluorophenyl)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid
CID 7269150
(2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid
CID 92863791
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
CID 44722108

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid (CID 20582997) is (2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc3c(c2)NC(=O)C(CC(=O)O)O3)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is ZMOAKWHZZVAEHQ-MYJWUSKBSA-N. The full InChI is InChI=1S/C20H20N2O8S/c1-11-2-5-13(6-3-11)31(28,29)22-15(20(26)27)9-12-4-7-16-14(8-12)21-19(25)17(30-16)10-18(23)24/h2-8,15,17,22H,9-10H2,1H3,(H,21,25)(H,23,24)(H,26,27)/t15-,17?/m0/s1.
What are the key properties of (2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
(2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 448.45 g/mol, XLogP of 1.14, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 20582997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).