(2S)-5-[cyclopentyl(phenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

C22H31NO6 — CID 174627427

IUPAC(2S)-5-[cyclopentyl(phenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)OC(c1ccccc1)C1CCCC1)C(=O)O
InChIInChI=1S/C22H31NO6/c1-22(2,3)29-21(27)23-17(20(25)26)13-14-18(24)28-19(16-11-7-8-12-16)15-9-5-4-6-10-15/h4-6,9-10,16-17,19H,7-8,11-14H2,1-3H3,(H,23,27)(H,25,26)/t17-,19?/m0/s1
InChIKeyKAGSOAHSAUUAPI-KKFHFHRHSA-N
MW405.49 g/mol
LogP4.22
Rot. Bonds8

About (2S)-5-[cyclopentyl(phenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

(2S)-5-[cyclopentyl(phenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (PubChem CID 174627427) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is (2S)-5-[cyclopentyl(phenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[cyclopentyl(phenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
PubChem CID174627427
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name(2S)-5-[cyclopentyl(phenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)OC(c1ccccc1)C1CCCC1)C(=O)O
InChIInChI=1S/C22H31NO6/c1-22(2,3)29-21(27)23-17(20(25)26)13-14-18(24)28-19(16-11-7-8-12-16)15-9-5-4-6-10-15/h4-6,9-10,16-17,19H,7-8,11-14H2,1-3H3,(H,23,27)(H,25,26)/t17-,19?/m0/s1
InChIKeyKAGSOAHSAUUAPI-KKFHFHRHSA-N
XLogP4.22
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-5-[cyclopentyl(phenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

N-cyclohexylcyclohexanamine;(2R)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 122173545
3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 151027813
5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487677
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3-phenylpiperidin-1-yl)pentanoic acid
CID 166748879
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-phenylethoxycarbonylamino)butanoic acid
CID 70257957
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-(phenylmethoxycarbonylamino)ethoxy]pentanoic acid
CID 175969101
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 74765314
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
tert-butyl N-[2-(cyclopentylamino)-1-phenylethyl]carbamate
CID 103700824
(2S)-4-cyclopentyl-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66921346
(2R)-4-cyclopentyl-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66702283

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[cyclopentyl(phenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[cyclopentyl(phenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (CID 174627427) is (2S)-5-[cyclopentyl(phenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[cyclopentyl(phenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[cyclopentyl(phenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is CC(C)(C)OC(=O)N[C@@H](CCC(=O)OC(c1ccccc1)C1CCCC1)C(=O)O.
What is the InChIKey of (2S)-5-[cyclopentyl(phenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The InChIKey is KAGSOAHSAUUAPI-KKFHFHRHSA-N. The full InChI is InChI=1S/C22H31NO6/c1-22(2,3)29-21(27)23-17(20(25)26)13-14-18(24)28-19(16-11-7-8-12-16)15-9-5-4-6-10-15/h4-6,9-10,16-17,19H,7-8,11-14H2,1-3H3,(H,23,27)(H,25,26)/t17-,19?/m0/s1.
What are the key properties of (2S)-5-[cyclopentyl(phenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
(2S)-5-[cyclopentyl(phenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid has a molecular weight of 405.49 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[cyclopentyl(phenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 174627427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).