2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-[3-oxo-4-(phenylmethoxycarbonylamino)butyl]amino]acetic acid

C25H37N3O8 — CID 69009777

IUPAC2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-[3-oxo-4-(phenylmethoxycarbonylamino)butyl]amino]acetic acid
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CCC(=O)CNC(=O)OCc1ccccc1)CC(=O)O
InChIInChI=1S/C25H37N3O8/c1-17(2)13-20(27-24(34)36-25(3,4)5)22(32)28(15-21(30)31)12-11-19(29)14-26-23(33)35-16-18-9-7-6-8-10-18/h6-10,17,20H,11-16H2,1-5H3,(H,26,33)(H,27,34)(H,30,31)
InChIKeyDTXSSNAMESUKRH-UHFFFAOYSA-N
MW507.58 g/mol
LogP2.72
Rot. Bonds13

About 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-[3-oxo-4-(phenylmethoxycarbonylamino)butyl]amino]acetic acid

2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-[3-oxo-4-(phenylmethoxycarbonylamino)butyl]amino]acetic acid (PubChem CID 69009777) has the molecular formula C25H37N3O8 and a molecular weight of 507.58 g/mol. Its IUPAC name is 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-[3-oxo-4-(phenylmethoxycarbonylamino)butyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-[3-oxo-4-(phenylmethoxycarbonylamino)butyl]amino]acetic acid
PubChem CID69009777
Molecular FormulaC25H37N3O8
Molecular Weight507.58 g/mol
Exact Mass507.26
IUPAC Name2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-[3-oxo-4-(phenylmethoxycarbonylamino)butyl]amino]acetic acid
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CCC(=O)CNC(=O)OCc1ccccc1)CC(=O)O
InChIInChI=1S/C25H37N3O8/c1-17(2)13-20(27-24(34)36-25(3,4)5)22(32)28(15-21(30)31)12-11-19(29)14-26-23(33)35-16-18-9-7-6-8-10-18/h6-10,17,20H,11-16H2,1-5H3,(H,26,33)(H,27,34)(H,30,31)
InChIKeyDTXSSNAMESUKRH-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 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-[3-oxo-4-(phenylmethoxycarbonylamino)butyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoic acid
CID 69012512
benzyl (3S)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-(2-phenylethyl)amino]-4-oxobutanoate
CID 58150463
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
benzyl N-[1-[[3-[benzyl-[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 20586063
benzyl (2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
CID 46176401
benzyl N-[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 162739094
2-[benzyl-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexyl]amino]acetic acid
CID 163245957
benzyl N-[(2S)-4-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-1-oxopentan-2-yl]carbamate
CID 10502292
benzyl N-[(4S)-5-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 40592853
benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate
CID 14404662
tert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate
CID 59008207
benzyl N-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-[(2S)-2-phenylbutyl]amino]-2-oxobutyl]carbamate
CID 67372181

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-[3-oxo-4-(phenylmethoxycarbonylamino)butyl]amino]acetic acid?
The IUPAC name of 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-[3-oxo-4-(phenylmethoxycarbonylamino)butyl]amino]acetic acid (CID 69009777) is 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-[3-oxo-4-(phenylmethoxycarbonylamino)butyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-[3-oxo-4-(phenylmethoxycarbonylamino)butyl]amino]acetic acid?
The canonical SMILES for 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-[3-oxo-4-(phenylmethoxycarbonylamino)butyl]amino]acetic acid is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CCC(=O)CNC(=O)OCc1ccccc1)CC(=O)O.
What is the InChIKey of 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-[3-oxo-4-(phenylmethoxycarbonylamino)butyl]amino]acetic acid?
The InChIKey is DTXSSNAMESUKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O8/c1-17(2)13-20(27-24(34)36-25(3,4)5)22(32)28(15-21(30)31)12-11-19(29)14-26-23(33)35-16-18-9-7-6-8-10-18/h6-10,17,20H,11-16H2,1-5H3,(H,26,33)(H,27,34)(H,30,31).
What are the key properties of 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-[3-oxo-4-(phenylmethoxycarbonylamino)butyl]amino]acetic acid?
2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-[3-oxo-4-(phenylmethoxycarbonylamino)butyl]amino]acetic 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 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-[3-oxo-4-(phenylmethoxycarbonylamino)butyl]amino]acetic acid is sourced from PubChem (CID 69009777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).