methyl 3-[[(2S)-3-cyclopropyl-2-[(3-methoxybenzoyl)amino]propanoyl]amino]-2-hydroxy-4-phenylbutanoate

C25H30N2O6 — CID 146222503

IUPACmethyl 3-[[(2S)-3-cyclopropyl-2-[(3-methoxybenzoyl)amino]propanoyl]amino]-2-hydroxy-4-phenylbutanoate
SMILESCOC(=O)C(O)C(Cc1ccccc1)NC(=O)[C@H](CC1CC1)NC(=O)c1cccc(OC)c1
InChIInChI=1S/C25H30N2O6/c1-32-19-10-6-9-18(15-19)23(29)27-21(14-17-11-12-17)24(30)26-20(22(28)25(31)33-2)13-16-7-4-3-5-8-16/h3-10,15,17,20-22,28H,11-14H2,1-2H3,(H,26,30)(H,27,29)/t20?,21-,22?/m0/s1
InChIKeyFIYIVFKZDBFQLX-ORFBVSJDSA-N
MW454.52 g/mol
LogP1.86
Rot. Bonds11

About methyl 3-[[(2S)-3-cyclopropyl-2-[(3-methoxybenzoyl)amino]propanoyl]amino]-2-hydroxy-4-phenylbutanoate

methyl 3-[[(2S)-3-cyclopropyl-2-[(3-methoxybenzoyl)amino]propanoyl]amino]-2-hydroxy-4-phenylbutanoate (PubChem CID 146222503) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is methyl 3-[[(2S)-3-cyclopropyl-2-[(3-methoxybenzoyl)amino]propanoyl]amino]-2-hydroxy-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-3-cyclopropyl-2-[(3-methoxybenzoyl)amino]propanoyl]amino]-2-hydroxy-4-phenylbutanoate
PubChem CID146222503
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Namemethyl 3-[[(2S)-3-cyclopropyl-2-[(3-methoxybenzoyl)amino]propanoyl]amino]-2-hydroxy-4-phenylbutanoate
SMILESCOC(=O)C(O)C(Cc1ccccc1)NC(=O)[C@H](CC1CC1)NC(=O)c1cccc(OC)c1
InChIInChI=1S/C25H30N2O6/c1-32-19-10-6-9-18(15-19)23(29)27-21(14-17-11-12-17)24(30)26-20(22(28)25(31)33-2)13-16-7-4-3-5-8-16/h3-10,15,17,20-22,28H,11-14H2,1-2H3,(H,26,30)(H,27,29)/t20?,21-,22?/m0/s1
InChIKeyFIYIVFKZDBFQLX-ORFBVSJDSA-N
XLogP1.86
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(2S)-3-cyclopropyl-2-[(3-methoxybenzoyl)amino]propanoyl]amino]-2-hydroxy-4-phenylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-3-cyclopropyl-1-[[3-hydroxy-4-(methoxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide
CID 146222534
N-[3-cyclopropyl-1-[[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide
CID 146222498
methyl 3-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-2-hydroxy-4-phenylbutanoate
CID 146222506
N-[1-[[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxybenzamide
CID 166784852
3-methoxy-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]benzamide
CID 110347364
N-[(2S)-1-[[1-(cyclohexen-1-yl)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-methoxybenzamide
CID 146244506
methyl (2R)-2-[(3-aminobenzoyl)amino]-3-cyclohexylpropanoate
CID 91059874
methyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 67247253
N-(1-chloro-3-phenylpropan-2-yl)-3-methoxybenzamide
CID 74554915
(2S)-2-[(3-aminobenzoyl)amino]-3-cyclopropylpropanoic acid
CID 112734855
N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide
CID 163610340
3-methoxy-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 58700151

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-3-cyclopropyl-2-[(3-methoxybenzoyl)amino]propanoyl]amino]-2-hydroxy-4-phenylbutanoate?
The IUPAC name of methyl 3-[[(2S)-3-cyclopropyl-2-[(3-methoxybenzoyl)amino]propanoyl]amino]-2-hydroxy-4-phenylbutanoate (CID 146222503) is methyl 3-[[(2S)-3-cyclopropyl-2-[(3-methoxybenzoyl)amino]propanoyl]amino]-2-hydroxy-4-phenylbutanoate.
What is the SMILES notation for methyl 3-[[(2S)-3-cyclopropyl-2-[(3-methoxybenzoyl)amino]propanoyl]amino]-2-hydroxy-4-phenylbutanoate?
The canonical SMILES for methyl 3-[[(2S)-3-cyclopropyl-2-[(3-methoxybenzoyl)amino]propanoyl]amino]-2-hydroxy-4-phenylbutanoate is COC(=O)C(O)C(Cc1ccccc1)NC(=O)[C@H](CC1CC1)NC(=O)c1cccc(OC)c1.
What is the InChIKey of methyl 3-[[(2S)-3-cyclopropyl-2-[(3-methoxybenzoyl)amino]propanoyl]amino]-2-hydroxy-4-phenylbutanoate?
The InChIKey is FIYIVFKZDBFQLX-ORFBVSJDSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-32-19-10-6-9-18(15-19)23(29)27-21(14-17-11-12-17)24(30)26-20(22(28)25(31)33-2)13-16-7-4-3-5-8-16/h3-10,15,17,20-22,28H,11-14H2,1-2H3,(H,26,30)(H,27,29)/t20?,21-,22?/m0/s1.
What are the key properties of methyl 3-[[(2S)-3-cyclopropyl-2-[(3-methoxybenzoyl)amino]propanoyl]amino]-2-hydroxy-4-phenylbutanoate?
methyl 3-[[(2S)-3-cyclopropyl-2-[(3-methoxybenzoyl)amino]propanoyl]amino]-2-hydroxy-4-phenylbutanoate has a molecular weight of 454.52 g/mol, XLogP of 1.86, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-3-cyclopropyl-2-[(3-methoxybenzoyl)amino]propanoyl]amino]-2-hydroxy-4-phenylbutanoate is sourced from PubChem (CID 146222503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).