(2S)-2-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)acetic acid

C16H16N2O4 — CID 97310654

IUPAC(2S)-2-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)acetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccccc1)c1noc2c1CCCC2
InChIInChI=1S/C16H16N2O4/c19-15(14-11-8-4-5-9-12(11)22-18-14)17-13(16(20)21)10-6-2-1-3-7-10/h1-3,6-7,13H,4-5,8-9H2,(H,17,19)(H,20,21)/t13-/m0/s1
InChIKeyDNSANPKYJLFKEK-ZDUSSCGKSA-N
MW300.31 g/mol
LogP2.11
Rot. Bonds4

About (2S)-2-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)acetic acid

(2S)-2-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)acetic acid (PubChem CID 97310654) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (2S)-2-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)acetic acid
PubChem CID97310654
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(2S)-2-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)acetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccccc1)c1noc2c1CCCC2
InChIInChI=1S/C16H16N2O4/c19-15(14-11-8-4-5-9-12(11)22-18-14)17-13(16(20)21)10-6-2-1-3-7-10/h1-3,6-7,13H,4-5,8-9H2,(H,17,19)(H,20,21)/t13-/m0/s1
InChIKeyDNSANPKYJLFKEK-ZDUSSCGKSA-N
XLogP2.11
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)acetic 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

N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 24947641
N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 59160033
(2S,3S)-3-methyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pentanoic acid
CID 119194301
N-butan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 5079297
methyl 3-(3-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoate
CID 24947457
N-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254494
(2S)-2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-2-phenylacetic acid
CID 104898540
N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 96530829
(4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 3239471
N-methyl-N-phenyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 5079103
N-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 4053928
N-(2,3-dihydro-1H-inden-1-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 59159975

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)acetic acid?
The IUPAC name of (2S)-2-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)acetic acid (CID 97310654) is (2S)-2-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)acetic acid.
What is the SMILES notation for (2S)-2-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)acetic acid?
The canonical SMILES for (2S)-2-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)acetic acid is O=C(N[C@H](C(=O)O)c1ccccc1)c1noc2c1CCCC2.
What is the InChIKey of (2S)-2-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)acetic acid?
The InChIKey is DNSANPKYJLFKEK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16N2O4/c19-15(14-11-8-4-5-9-12(11)22-18-14)17-13(16(20)21)10-6-2-1-3-7-10/h1-3,6-7,13H,4-5,8-9H2,(H,17,19)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)acetic acid?
(2S)-2-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)acetic acid has a molecular weight of 300.31 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)acetic acid is sourced from PubChem (CID 97310654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).