2-(2-methylpropyl)-5-oxo-6-(phenylmethoxycarbonylamino)hexanoic acid

C18H25NO5 — CID 143135233

IUPAC2-(2-methylpropyl)-5-oxo-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)CC(CCC(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H25NO5/c1-13(2)10-15(17(21)22)8-9-16(20)11-19-18(23)24-12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyWLMZNPIPSLDDPP-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.01
Rot. Bonds10

About 2-(2-methylpropyl)-5-oxo-6-(phenylmethoxycarbonylamino)hexanoic acid

2-(2-methylpropyl)-5-oxo-6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 143135233) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-(2-methylpropyl)-5-oxo-6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name2-(2-methylpropyl)-5-oxo-6-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID143135233
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name2-(2-methylpropyl)-5-oxo-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)CC(CCC(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H25NO5/c1-13(2)10-15(17(21)22)8-9-16(20)11-19-18(23)24-12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyWLMZNPIPSLDDPP-UHFFFAOYSA-N
XLogP3.01
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate
CID 14404662
4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoic acid
CID 69012512
benzyl N-(5,5-dimethyl-2-oxohexyl)carbamate
CID 165468544
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
(2S)-2-[[(1R)-1-carboxy-3-(phenylmethoxycarbonylamino)propyl]amino]-4-methylpentanoic acid
CID 70521661
benzyl N-(2-oxo-3-sulfanylpropyl)carbamate
CID 24832042
benzyl N-(4-methyl-2-oxopent-4-enyl)carbamate
CID 165467188
5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid
CID 65495181
(2R)-4-methyl-2-[phenylmethoxycarbonyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]pentanoic acid
CID 11744070
[(5S)-5-carboxy-2-oxo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentyl]-dimethylsulfanium
CID 44590163
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-5-oxo-6-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of 2-(2-methylpropyl)-5-oxo-6-(phenylmethoxycarbonylamino)hexanoic acid (CID 143135233) is 2-(2-methylpropyl)-5-oxo-6-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for 2-(2-methylpropyl)-5-oxo-6-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for 2-(2-methylpropyl)-5-oxo-6-(phenylmethoxycarbonylamino)hexanoic acid is CC(C)CC(CCC(=O)CNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-methylpropyl)-5-oxo-6-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is WLMZNPIPSLDDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-13(2)10-15(17(21)22)8-9-16(20)11-19-18(23)24-12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 2-(2-methylpropyl)-5-oxo-6-(phenylmethoxycarbonylamino)hexanoic acid?
2-(2-methylpropyl)-5-oxo-6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 335.40 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-5-oxo-6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 143135233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).