2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoylamino]benzoic acid

C26H29N3O5 — CID 68607462

IUPAC2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoylamino]benzoic acid
SMILESCOc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C26H29N3O5/c1-34-20-11-7-10-19(14-20)16-27-17-24(30)23(15-18-8-3-2-4-9-18)29-26(33)28-22-13-6-5-12-21(22)25(31)32/h2-14,23-24,27,30H,15-17H2,1H3,(H,31,32)(H2,28,29,33)/t23-,24+/m0/s1
InChIKeyVRFHKJWDCVRFIM-BJKOFHAPSA-N
MW463.53 g/mol
LogP3.28
Rot. Bonds11

About 2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoylamino]benzoic acid

2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoylamino]benzoic acid (PubChem CID 68607462) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoylamino]benzoic acid
PubChem CID68607462
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoylamino]benzoic acid
SMILESCOc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C26H29N3O5/c1-34-20-11-7-10-19(14-20)16-27-17-24(30)23(15-18-8-3-2-4-9-18)29-26(33)28-22-13-6-5-12-21(22)25(31)32/h2-14,23-24,27,30H,15-17H2,1H3,(H,31,32)(H2,28,29,33)/t23-,24+/m0/s1
InChIKeyVRFHKJWDCVRFIM-BJKOFHAPSA-N
XLogP3.28
TPSA119.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoylamino]benzoic acid with MolForge

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Related Compounds

N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide
CID 57487240
3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid
CID 68608502
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylmethoxybenzamide
CID 21085111
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylsulfonylpropanamide;hydrochloride
CID 161311418
3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4,6-dimethyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 68959174
4-(benzenesulfonyl)-2-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;hydrochloride
CID 68607779
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide
CID 44530434
3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methoxy-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569736
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylsulfonylpentanamide
CID 21087085
2-[[amino(phenyl)methylidene]amino]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 68609883
2-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide
CID 70153229

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoylamino]benzoic acid?
The IUPAC name of 2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoylamino]benzoic acid (CID 68607462) is 2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoylamino]benzoic acid is COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Nc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoylamino]benzoic acid?
The InChIKey is VRFHKJWDCVRFIM-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-34-20-11-7-10-19(14-20)16-27-17-24(30)23(15-18-8-3-2-4-9-18)29-26(33)28-22-13-6-5-12-21(22)25(31)32/h2-14,23-24,27,30H,15-17H2,1H3,(H,31,32)(H2,28,29,33)/t23-,24+/m0/s1.
What are the key properties of 2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoylamino]benzoic acid?
2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoylamino]benzoic acid has a molecular weight of 463.53 g/mol, XLogP of 3.28, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 68607462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).