(2S)-4-[[2-[(3-methoxybenzoyl)amino]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C24H31N3O6 — CID 170945961

IUPAC(2S)-4-[[2-[(3-methoxybenzoyl)amino]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCOc1cccc(C(=O)Nc2ccccc2CNCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C24H31N3O6/c1-24(2,3)33-23(31)27-20(22(29)30)12-13-25-15-17-8-5-6-11-19(17)26-21(28)16-9-7-10-18(14-16)32-4/h5-11,14,20,25H,12-13,15H2,1-4H3,(H,26,28)(H,27,31)(H,29,30)/t20-/m0/s1
InChIKeyMOSQEWGYMVSROG-FQEVSTJZSA-N
MW457.53 g/mol
LogP3.41
Rot. Bonds10

About (2S)-4-[[2-[(3-methoxybenzoyl)amino]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S)-4-[[2-[(3-methoxybenzoyl)amino]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 170945961) has the molecular formula C24H31N3O6 and a molecular weight of 457.53 g/mol. Its IUPAC name is (2S)-4-[[2-[(3-methoxybenzoyl)amino]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[[2-[(3-methoxybenzoyl)amino]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID170945961
Molecular FormulaC24H31N3O6
Molecular Weight457.53 g/mol
Exact Mass457.22
IUPAC Name(2S)-4-[[2-[(3-methoxybenzoyl)amino]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCOc1cccc(C(=O)Nc2ccccc2CNCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C24H31N3O6/c1-24(2,3)33-23(31)27-20(22(29)30)12-13-25-15-17-8-5-6-11-19(17)26-21(28)16-9-7-10-18(14-16)32-4/h5-11,14,20,25H,12-13,15H2,1-4H3,(H,26,28)(H,27,31)(H,29,30)/t20-/m0/s1
InChIKeyMOSQEWGYMVSROG-FQEVSTJZSA-N
XLogP3.41
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-4-[[2-[(3-methoxybenzoyl)amino]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Related Compounds

2-amino-4-[[2-[(3-methoxybenzoyl)amino]phenyl]methylamino]butanoic acid
CID 175601204
(2S)-4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 170945967
N-[2-(ethylaminomethyl)phenyl]-3,5-dimethoxybenzamide
CID 119438730
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate
CID 100981195
tert-butyl N-[3-hydroxy-1-(3-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 22501705
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenoxypentanoic acid
CID 10086647
N-[2-(ethylaminomethyl)phenyl]-3-(2-methylpropoxy)benzamide;hydrochloride
CID 119439604
tert-butyl N-[3-[4-[(3-methoxybenzoyl)amino]anilino]-3-oxopropyl]carbamate
CID 108919818
4-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 170156912
tert-butyl N-[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]carbamate
CID 90091374
(2R)-3-(3-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163355440
2-[2-[(3-methoxybenzoyl)amino]-5-(2-phenylethenyl)phenyl]acetic acid
CID 70119566

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[2-[(3-methoxybenzoyl)amino]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-4-[[2-[(3-methoxybenzoyl)amino]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 170945961) is (2S)-4-[[2-[(3-methoxybenzoyl)amino]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-4-[[2-[(3-methoxybenzoyl)amino]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-4-[[2-[(3-methoxybenzoyl)amino]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is COc1cccc(C(=O)Nc2ccccc2CNCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1.
What is the InChIKey of (2S)-4-[[2-[(3-methoxybenzoyl)amino]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is MOSQEWGYMVSROG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H31N3O6/c1-24(2,3)33-23(31)27-20(22(29)30)12-13-25-15-17-8-5-6-11-19(17)26-21(28)16-9-7-10-18(14-16)32-4/h5-11,14,20,25H,12-13,15H2,1-4H3,(H,26,28)(H,27,31)(H,29,30)/t20-/m0/s1.
What are the key properties of (2S)-4-[[2-[(3-methoxybenzoyl)amino]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S)-4-[[2-[(3-methoxybenzoyl)amino]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 457.53 g/mol, XLogP of 3.41, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[2-[(3-methoxybenzoyl)amino]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 170945961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).