2-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid

C24H30N2O6 — CID 67735094

IUPAC2-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(O)(CCc1ccccc1)C(=O)O
InChIInChI=1S/C24H30N2O6/c1-17(2)15-20(25-23(30)32-16-19-11-7-4-8-12-19)21(27)26-24(31,22(28)29)14-13-18-9-5-3-6-10-18/h3-12,17,20,31H,13-16H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t20-,24?/m0/s1
InChIKeyRALJBDWGJUVZHC-QHELBMECSA-N
MW442.51 g/mol
LogP2.85
Rot. Bonds11

About 2-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid

2-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid (PubChem CID 67735094) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
PubChem CID67735094
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name2-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(O)(CCc1ccccc1)C(=O)O
InChIInChI=1S/C24H30N2O6/c1-17(2)15-20(25-23(30)32-16-19-11-7-4-8-12-19)21(27)26-24(31,22(28)29)14-13-18-9-5-3-6-10-18/h3-12,17,20,31H,13-16H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t20-,24?/m0/s1
InChIKeyRALJBDWGJUVZHC-QHELBMECSA-N
XLogP2.85
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 162739094
(2R)-2-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 54087673
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14237530
methyl 2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoate
CID 16723454
benzyl N-[(2S)-4-methyl-1-oxo-1-(2-propylhydrazinyl)pentan-2-yl]carbamate
CID 162739110
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of 2-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid (CID 67735094) is 2-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 2-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 2-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(O)(CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid?
The InChIKey is RALJBDWGJUVZHC-QHELBMECSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-17(2)15-20(25-23(30)32-16-19-11-7-4-8-12-19)21(27)26-24(31,22(28)29)14-13-18-9-5-3-6-10-18/h3-12,17,20,31H,13-16H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t20-,24?/m0/s1.
What are the key properties of 2-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid?
2-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid has a molecular weight of 442.51 g/mol, XLogP of 2.85, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 67735094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).