(2S)-2-[(3-acetamido-2-oxochromen-6-yl)sulfonylamino]-3-phenylpropanoic acid

C20H18N2O7S — CID 10410425

IUPAC(2S)-2-[(3-acetamido-2-oxochromen-6-yl)sulfonylamino]-3-phenylpropanoic acid
SMILESCC(=O)Nc1cc2cc(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc2oc1=O
InChIInChI=1S/C20H18N2O7S/c1-12(23)21-17-11-14-10-15(7-8-18(14)29-20(17)26)30(27,28)22-16(19(24)25)9-13-5-3-2-4-6-13/h2-8,10-11,16,22H,9H2,1H3,(H,21,23)(H,24,25)/t16-/m0/s1
InChIKeyLBAUYGHGRHPYMI-INIZCTEOSA-N
MW430.44 g/mol
LogP1.73
Rot. Bonds7

About (2S)-2-[(3-acetamido-2-oxochromen-6-yl)sulfonylamino]-3-phenylpropanoic acid

(2S)-2-[(3-acetamido-2-oxochromen-6-yl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 10410425) has the molecular formula C20H18N2O7S and a molecular weight of 430.44 g/mol. Its IUPAC name is (2S)-2-[(3-acetamido-2-oxochromen-6-yl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-acetamido-2-oxochromen-6-yl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID10410425
Molecular FormulaC20H18N2O7S
Molecular Weight430.44 g/mol
Exact Mass430.08
IUPAC Name(2S)-2-[(3-acetamido-2-oxochromen-6-yl)sulfonylamino]-3-phenylpropanoic acid
SMILESCC(=O)Nc1cc2cc(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc2oc1=O
InChIInChI=1S/C20H18N2O7S/c1-12(23)21-17-11-14-10-15(7-8-18(14)29-20(17)26)30(27,28)22-16(19(24)25)9-13-5-3-2-4-6-13/h2-8,10-11,16,22H,9H2,1H3,(H,21,23)(H,24,25)/t16-/m0/s1
InChIKeyLBAUYGHGRHPYMI-INIZCTEOSA-N
XLogP1.73
TPSA142.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
2-(1-benzofuran-2-ylsulfonylamino)-3-phenylpropanoic acid
CID 154780512
2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 43827519
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
(2R)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54073929
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 30143159
(2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 40597330
(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
methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 40521531
(2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 68710480
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 56726550

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-acetamido-2-oxochromen-6-yl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(3-acetamido-2-oxochromen-6-yl)sulfonylamino]-3-phenylpropanoic acid (CID 10410425) is (2S)-2-[(3-acetamido-2-oxochromen-6-yl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3-acetamido-2-oxochromen-6-yl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(3-acetamido-2-oxochromen-6-yl)sulfonylamino]-3-phenylpropanoic acid is CC(=O)Nc1cc2cc(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc2oc1=O.
What is the InChIKey of (2S)-2-[(3-acetamido-2-oxochromen-6-yl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is LBAUYGHGRHPYMI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18N2O7S/c1-12(23)21-17-11-14-10-15(7-8-18(14)29-20(17)26)30(27,28)22-16(19(24)25)9-13-5-3-2-4-6-13/h2-8,10-11,16,22H,9H2,1H3,(H,21,23)(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-2-[(3-acetamido-2-oxochromen-6-yl)sulfonylamino]-3-phenylpropanoic acid?
(2S)-2-[(3-acetamido-2-oxochromen-6-yl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 430.44 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-acetamido-2-oxochromen-6-yl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 10410425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).