4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoic acid

C25H37N3O8 — CID 69012512

IUPAC4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoic acid
SMILESCC(C)CC(C(=O)O)N(CCC(=O)CNC(=O)OC(C)(C)C)C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C25H37N3O8/c1-17(2)13-20(22(31)32)28(12-11-19(29)14-26-24(34)36-25(3,4)5)21(30)15-27-23(33)35-16-18-9-7-6-8-10-18/h6-10,17,20H,11-16H2,1-5H3,(H,26,34)(H,27,33)(H,31,32)
InChIKeyJOLJVOPUYVBLNP-UHFFFAOYSA-N
MW507.58 g/mol
LogP2.72
Rot. Bonds13

About 4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoic acid

4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoic acid (PubChem CID 69012512) has the molecular formula C25H37N3O8 and a molecular weight of 507.58 g/mol. Its IUPAC name is 4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoic acid
PubChem CID69012512
Molecular FormulaC25H37N3O8
Molecular Weight507.58 g/mol
Exact Mass507.26
IUPAC Name4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoic acid
SMILESCC(C)CC(C(=O)O)N(CCC(=O)CNC(=O)OC(C)(C)C)C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C25H37N3O8/c1-17(2)13-20(22(31)32)28(12-11-19(29)14-26-24(34)36-25(3,4)5)21(30)15-27-23(33)35-16-18-9-7-6-8-10-18/h6-10,17,20H,11-16H2,1-5H3,(H,26,34)(H,27,33)(H,31,32)
InChIKeyJOLJVOPUYVBLNP-UHFFFAOYSA-N
XLogP2.72
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoic acid with MolForge

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Related Compounds

2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-[3-oxo-4-(phenylmethoxycarbonylamino)butyl]amino]acetic acid
CID 69009777
(2R)-4-methyl-2-[phenylmethoxycarbonyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]pentanoic acid
CID 11744070
benzyl (3S)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-(2-phenylethyl)amino]-4-oxobutanoate
CID 58150463
2-(2-methylpropyl)-5-oxo-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 143135233
benzyl N-(5,5-dimethyl-2-oxohexyl)carbamate
CID 165468544
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[(2S)-4-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-1-oxopentan-2-yl]carbamate
CID 10502292
benzyl (2R)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]pentanoate
CID 11165299
benzyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]butanoate
CID 167709782
benzyl N-[2-[tert-butyl(methyl)amino]-2-oxoethyl]carbamate
CID 176618117
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoic acid (CID 69012512) is 4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoic acid is CC(C)CC(C(=O)O)N(CCC(=O)CNC(=O)OC(C)(C)C)C(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of 4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoic acid?
The InChIKey is JOLJVOPUYVBLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O8/c1-17(2)13-20(22(31)32)28(12-11-19(29)14-26-24(34)36-25(3,4)5)21(30)15-27-23(33)35-16-18-9-7-6-8-10-18/h6-10,17,20H,11-16H2,1-5H3,(H,26,34)(H,27,33)(H,31,32).
What are the key properties of 4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoic acid?
4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoic acid has a molecular weight of 507.58 g/mol, XLogP of 2.72, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoic acid is sourced from PubChem (CID 69012512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).