(3S)-4-(2-hydroxyphenyl)imino-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C16H22N2O6 — CID 70083694

IUPAC(3S)-4-(2-hydroxyphenyl)imino-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCO/C(=N\c1ccccc1O)[C@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22N2O6/c1-16(2,3)24-15(22)18-11(9-13(20)21)14(23-4)17-10-7-5-6-8-12(10)19/h5-8,11,19H,9H2,1-4H3,(H,18,22)(H,20,21)/b17-14-/t11-/m0/s1
InChIKeyRQLCBLZGHQEZCD-KFZGLNKMSA-N
MW338.36 g/mol
LogP2.44
Rot. Bonds5

About (3S)-4-(2-hydroxyphenyl)imino-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(3S)-4-(2-hydroxyphenyl)imino-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 70083694) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is (3S)-4-(2-hydroxyphenyl)imino-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-(2-hydroxyphenyl)imino-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID70083694
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name(3S)-4-(2-hydroxyphenyl)imino-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCO/C(=N\c1ccccc1O)[C@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22N2O6/c1-16(2,3)24-15(22)18-11(9-13(20)21)14(23-4)17-10-7-5-6-8-12(10)19/h5-8,11,19H,9H2,1-4H3,(H,18,22)(H,20,21)/b17-14-/t11-/m0/s1
InChIKeyRQLCBLZGHQEZCD-KFZGLNKMSA-N
XLogP2.44
TPSA117.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3S)-4-(2-hydroxyphenyl)imino-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Related Compounds

tert-butyl N-[N'-(2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 175793779
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
methane;5-(2-methylphenyl)imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid
CID 145392999
1,1'-biphenyl;tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate
CID 175560778
(3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 7018765
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxy-4-[(1S)-1-phenyl-2-phenylmethoxycarbonyloxyethyl]iminobutanoic acid
CID 70142945
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902
tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate
CID 52908303
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
(3S)-3-(2,6-dimethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 115491993

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-hydroxyphenyl)imino-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (3S)-4-(2-hydroxyphenyl)imino-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 70083694) is (3S)-4-(2-hydroxyphenyl)imino-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (3S)-4-(2-hydroxyphenyl)imino-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (3S)-4-(2-hydroxyphenyl)imino-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CO/C(=N\c1ccccc1O)[C@H](CC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (3S)-4-(2-hydroxyphenyl)imino-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is RQLCBLZGHQEZCD-KFZGLNKMSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-16(2,3)24-15(22)18-11(9-13(20)21)14(23-4)17-10-7-5-6-8-12(10)19/h5-8,11,19H,9H2,1-4H3,(H,18,22)(H,20,21)/b17-14-/t11-/m0/s1.
What are the key properties of (3S)-4-(2-hydroxyphenyl)imino-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(3S)-4-(2-hydroxyphenyl)imino-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 338.36 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-hydroxyphenyl)imino-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 70083694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).