(2S)-3-(4-hydroxyphenyl)-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanoic acid

C18H16N2O5 — CID 54146695

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanoic acid
SMILESCc1cccc2nc(N[C@@H](Cc3ccc(O)cc3)C(=O)O)oc(=O)c12
InChIInChI=1S/C18H16N2O5/c1-10-3-2-4-13-15(10)17(24)25-18(19-13)20-14(16(22)23)9-11-5-7-12(21)8-6-11/h2-8,14,21H,9H2,1H3,(H,19,20)(H,22,23)/t14-/m0/s1
InChIKeyOEWQSIUMYOODBG-AWEZNQCLSA-N
MW340.34 g/mol
LogP2.31
Rot. Bonds5

About (2S)-3-(4-hydroxyphenyl)-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanoic acid (PubChem CID 54146695) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanoic acid
PubChem CID54146695
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanoic acid
SMILESCc1cccc2nc(N[C@@H](Cc3ccc(O)cc3)C(=O)O)oc(=O)c12
InChIInChI=1S/C18H16N2O5/c1-10-3-2-4-13-15(10)17(24)25-18(19-13)20-14(16(22)23)9-11-5-7-12(21)8-6-11/h2-8,14,21H,9H2,1H3,(H,19,20)(H,22,23)/t14-/m0/s1
InChIKeyOEWQSIUMYOODBG-AWEZNQCLSA-N
XLogP2.31
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-(4-hydroxyphenyl)-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-(4-methoxyphenyl)-N-methyl-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]-N-phenylpropanamide
CID 174322717
2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-methyl-3,1-benzoxazin-4-one
CID 174312393
2-[(1-methoxy-3-phenylpropan-2-yl)amino]-5-methyl-3,1-benzoxazin-4-one
CID 15955767
2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]butanedioic acid
CID 54144420
(2S)-2-[[5-methyl-4-oxo-6-(2-thiophen-2-ylethylcarbamoylamino)-3,1-benzoxazin-2-yl]amino]-3-phenylpropanoic acid
CID 54134319
2-[1-(4-bromophenyl)ethylamino]-5-methyl-3,1-benzoxazin-4-one
CID 23444477
2-[[5-methyl-4-oxo-7-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3,1-benzoxazin-2-yl]amino]pentanedioic acid
CID 54313047
(2S)-N-benzyl-2-[[6-(benzylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 91393064
benzyl-[[5-methyl-2-[[(2S)-1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid
CID 18732086
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 69341011

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanoic acid (CID 54146695) is (2S)-3-(4-hydroxyphenyl)-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanoic acid is Cc1cccc2nc(N[C@@H](Cc3ccc(O)cc3)C(=O)O)oc(=O)c12.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanoic acid?
The InChIKey is OEWQSIUMYOODBG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-10-3-2-4-13-15(10)17(24)25-18(19-13)20-14(16(22)23)9-11-5-7-12(21)8-6-11/h2-8,14,21H,9H2,1H3,(H,19,20)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanoic acid has a molecular weight of 340.34 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanoic acid is sourced from PubChem (CID 54146695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).