4-[4-[[(2S,3R)-1-oxo-3-phenylmethoxy-1-(phenylmethoxyamino)butan-2-yl]carbamoyl]phenyl]benzoic acid

C32H30N2O6 — CID 87102973

IUPAC4-[4-[[(2S,3R)-1-oxo-3-phenylmethoxy-1-(phenylmethoxyamino)butan-2-yl]carbamoyl]phenyl]benzoic acid
SMILESC[C@@H](OCc1ccccc1)[C@H](NC(=O)c1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)NOCc1ccccc1
InChIInChI=1S/C32H30N2O6/c1-22(39-20-23-8-4-2-5-9-23)29(31(36)34-40-21-24-10-6-3-7-11-24)33-30(35)27-16-12-25(13-17-27)26-14-18-28(19-15-26)32(37)38/h2-19,22,29H,20-21H2,1H3,(H,33,35)(H,34,36)(H,37,38)/t22-,29+/m1/s1
InChIKeyPKCMATSNNPZRKY-MNNSJKJDSA-N
MW538.60 g/mol
LogP5.00
Rot. Bonds12

About 4-[4-[[(2S,3R)-1-oxo-3-phenylmethoxy-1-(phenylmethoxyamino)butan-2-yl]carbamoyl]phenyl]benzoic acid

4-[4-[[(2S,3R)-1-oxo-3-phenylmethoxy-1-(phenylmethoxyamino)butan-2-yl]carbamoyl]phenyl]benzoic acid (PubChem CID 87102973) has the molecular formula C32H30N2O6 and a molecular weight of 538.60 g/mol. Its IUPAC name is 4-[4-[[(2S,3R)-1-oxo-3-phenylmethoxy-1-(phenylmethoxyamino)butan-2-yl]carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[(2S,3R)-1-oxo-3-phenylmethoxy-1-(phenylmethoxyamino)butan-2-yl]carbamoyl]phenyl]benzoic acid
PubChem CID87102973
Molecular FormulaC32H30N2O6
Molecular Weight538.60 g/mol
Exact Mass538.21
IUPAC Name4-[4-[[(2S,3R)-1-oxo-3-phenylmethoxy-1-(phenylmethoxyamino)butan-2-yl]carbamoyl]phenyl]benzoic acid
SMILESC[C@@H](OCc1ccccc1)[C@H](NC(=O)c1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)NOCc1ccccc1
InChIInChI=1S/C32H30N2O6/c1-22(39-20-23-8-4-2-5-9-23)29(31(36)34-40-21-24-10-6-3-7-11-24)33-30(35)27-16-12-25(13-17-27)26-14-18-28(19-15-26)32(37)38/h2-19,22,29H,20-21H2,1H3,(H,33,35)(H,34,36)(H,37,38)/t22-,29+/m1/s1
InChIKeyPKCMATSNNPZRKY-MNNSJKJDSA-N
XLogP5.00
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[[(2S,3R)-1-oxo-3-phenylmethoxy-1-(phenylmethoxyamino)butan-2-yl]carbamoyl]phenyl]benzoic acid with MolForge

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Related Compounds

4-phenyl-N-phenylmethoxybenzamide
CID 9227272
(2R)-2-amino-N-phenylmethoxypropanamide
CID 54406296
N-[(2R)-1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]benzamide
CID 9227321
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
2-fluoro-N-[3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]benzamide
CID 51151730
benzyl 2-benzamido-3-hydroxybutanoate
CID 14420261
4-(1-phenylmethoxyethyl)benzoic acid
CID 174549407
benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8879997
2-acetamido-N-methyl-3-phenylmethoxybutanamide;butane;ethane;methanamine
CID 170755656
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
tert-butyl N-[(2S,3R)-1-(benzylamino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7201499

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S,3R)-1-oxo-3-phenylmethoxy-1-(phenylmethoxyamino)butan-2-yl]carbamoyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[(2S,3R)-1-oxo-3-phenylmethoxy-1-(phenylmethoxyamino)butan-2-yl]carbamoyl]phenyl]benzoic acid (CID 87102973) is 4-[4-[[(2S,3R)-1-oxo-3-phenylmethoxy-1-(phenylmethoxyamino)butan-2-yl]carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[(2S,3R)-1-oxo-3-phenylmethoxy-1-(phenylmethoxyamino)butan-2-yl]carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[(2S,3R)-1-oxo-3-phenylmethoxy-1-(phenylmethoxyamino)butan-2-yl]carbamoyl]phenyl]benzoic acid is C[C@@H](OCc1ccccc1)[C@H](NC(=O)c1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)NOCc1ccccc1.
What is the InChIKey of 4-[4-[[(2S,3R)-1-oxo-3-phenylmethoxy-1-(phenylmethoxyamino)butan-2-yl]carbamoyl]phenyl]benzoic acid?
The InChIKey is PKCMATSNNPZRKY-MNNSJKJDSA-N. The full InChI is InChI=1S/C32H30N2O6/c1-22(39-20-23-8-4-2-5-9-23)29(31(36)34-40-21-24-10-6-3-7-11-24)33-30(35)27-16-12-25(13-17-27)26-14-18-28(19-15-26)32(37)38/h2-19,22,29H,20-21H2,1H3,(H,33,35)(H,34,36)(H,37,38)/t22-,29+/m1/s1.
What are the key properties of 4-[4-[[(2S,3R)-1-oxo-3-phenylmethoxy-1-(phenylmethoxyamino)butan-2-yl]carbamoyl]phenyl]benzoic acid?
4-[4-[[(2S,3R)-1-oxo-3-phenylmethoxy-1-(phenylmethoxyamino)butan-2-yl]carbamoyl]phenyl]benzoic acid has a molecular weight of 538.60 g/mol, XLogP of 5.00, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2S,3R)-1-oxo-3-phenylmethoxy-1-(phenylmethoxyamino)butan-2-yl]carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 87102973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).