(2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid

C18H18N2O4 — CID 87239867

IUPAC(2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid
SMILESO=C(/C=C/c1ccc(CN[C@H](C(=O)O)c2ccccc2)cc1)NO
InChIInChI=1S/C18H18N2O4/c21-16(20-24)11-10-13-6-8-14(9-7-13)12-19-17(18(22)23)15-4-2-1-3-5-15/h1-11,17,19,24H,12H2,(H,20,21)(H,22,23)/b11-10+/t17-/m0/s1
InChIKeyNMCHGLKHNXECBO-DVQDXYAYSA-N
MW326.35 g/mol
LogP2.12
Rot. Bonds7

About (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid

(2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid (PubChem CID 87239867) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid
PubChem CID87239867
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid
SMILESO=C(/C=C/c1ccc(CN[C@H](C(=O)O)c2ccccc2)cc1)NO
InChIInChI=1S/C18H18N2O4/c21-16(20-24)11-10-13-6-8-14(9-7-13)12-19-17(18(22)23)15-4-2-1-3-5-15/h1-11,17,19,24H,12H2,(H,20,21)(H,22,23)/b11-10+/t17-/m0/s1
InChIKeyNMCHGLKHNXECBO-DVQDXYAYSA-N
XLogP2.12
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)methylamino]-2-phenylacetic acid
CID 55036353
2-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-phenylacetic acid
CID 73201416
(2S)-2-[(4-cyclobutylphenyl)methylamino]-2-phenylacetic acid
CID 122038518
1-(benzylamino)-4-(4-nitrophenyl)-1-phenylbut-3-en-2-one
CID 159885753
4-[(benzylamino)-carboxymethyl]benzoic acid
CID 10085320
(2R)-2-(benzylamino)-2-(4-methylphenyl)acetic acid
CID 10587129
N-hydroxy-3-[4-[(2-phenoxyethylamino)methyl]phenyl]prop-2-enamide
CID 85390507
2-[(1-methylpyrrol-3-yl)methylamino]-2-phenylacetic acid
CID 66398999
(2S)-2-[[4-(2-methylpropoxy)phenyl]methylamino]-2-phenylacetic acid
CID 120511819
(2R)-2-[[4-(2-methylpropoxy)phenyl]methylamino]-2-phenylacetic acid
CID 120510362
2-(furan-3-ylmethylamino)-2-phenylacetic acid
CID 63204557
N-[3-(benzylamino)-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-oxopropyl]benzamide
CID 91285475

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid (CID 87239867) is (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid is O=C(/C=C/c1ccc(CN[C@H](C(=O)O)c2ccccc2)cc1)NO.
What is the InChIKey of (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid?
The InChIKey is NMCHGLKHNXECBO-DVQDXYAYSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-16(20-24)11-10-13-6-8-14(9-7-13)12-19-17(18(22)23)15-4-2-1-3-5-15/h1-11,17,19,24H,12H2,(H,20,21)(H,22,23)/b11-10+/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid?
(2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid has a molecular weight of 326.35 g/mol, XLogP of 2.12, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid is sourced from PubChem (CID 87239867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).