cyclopentyl (2S)-2-amino-4-methylpentanoate;cyclopentyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride

C38H72ClN3O10 — CID 159324937

IUPACcyclopentyl (2S)-2-amino-4-methylpentanoate;cyclopentyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)OC1CCCC1.CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CCCC1.Cl
InChIInChI=1S/C16H29NO4.C11H21NO4.C11H21NO2.ClH/c1-11(2)10-13(17-15(19)21-16(3,4)5)14(18)20-12-8-6-7-9-12;1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5;1-8(2)7-10(12)11(13)14-9-5-3-4-6-9;/h11-13H,6-10H2,1-5H3,(H,17,19);7-8H,6H2,1-5H3,(H,12,15)(H,13,14);8-10H,3-7,12H2,1-2H3;1H/t13-;8-;10-;/m000./s1
InChIKeyUXESMJZMUZNHNN-UUBAGEIZSA-N
MW766.46 g/mol
LogP7.69
Rot. Bonds13

About cyclopentyl (2S)-2-amino-4-methylpentanoate;cyclopentyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride

cyclopentyl (2S)-2-amino-4-methylpentanoate;cyclopentyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride (PubChem CID 159324937) has the molecular formula C38H72ClN3O10 and a molecular weight of 766.46 g/mol. Its IUPAC name is cyclopentyl (2S)-2-amino-4-methylpentanoate;cyclopentyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride.

Molecular Properties

Compound Namecyclopentyl (2S)-2-amino-4-methylpentanoate;cyclopentyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride
PubChem CID159324937
Molecular FormulaC38H72ClN3O10
Molecular Weight766.46 g/mol
Exact Mass765.49
IUPAC Namecyclopentyl (2S)-2-amino-4-methylpentanoate;cyclopentyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)OC1CCCC1.CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CCCC1.Cl
InChIInChI=1S/C16H29NO4.C11H21NO4.C11H21NO2.ClH/c1-11(2)10-13(17-15(19)21-16(3,4)5)14(18)20-12-8-6-7-9-12;1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5;1-8(2)7-10(12)11(13)14-9-5-3-4-6-9;/h11-13H,6-10H2,1-5H3,(H,17,19);7-8H,6H2,1-5H3,(H,12,15)(H,13,14);8-10H,3-7,12H2,1-2H3;1H/t13-;8-;10-;/m000./s1
InChIKeyUXESMJZMUZNHNN-UUBAGEIZSA-N
XLogP7.69
TPSA192.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.46
LogP ≤ 57.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze cyclopentyl (2S)-2-amino-4-methylpentanoate;cyclopentyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride with MolForge

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Related Compounds

cyclopentyl 4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 68700756
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
cyclopentyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138108432
5-cyclopentyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68967684
CID 89270420
CID 89270420
cycloheptyl (2R)-2-amino-4-methylpentanoate
CID 78976122
(2R)-4-cyclopentyl-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66702283
(2S)-4-cyclopentyl-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66921346
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
cyclopropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 159673903
(2S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 175279447
(2S)-4-methyl-2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxypentanoic acid
CID 11089264

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-amino-4-methylpentanoate;cyclopentyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride?
The IUPAC name of cyclopentyl (2S)-2-amino-4-methylpentanoate;cyclopentyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride (CID 159324937) is cyclopentyl (2S)-2-amino-4-methylpentanoate;cyclopentyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride.
What is the SMILES notation for cyclopentyl (2S)-2-amino-4-methylpentanoate;cyclopentyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride?
The canonical SMILES for cyclopentyl (2S)-2-amino-4-methylpentanoate;cyclopentyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride is CC(C)C[C@H](N)C(=O)OC1CCCC1.CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CCCC1.Cl.
What is the InChIKey of cyclopentyl (2S)-2-amino-4-methylpentanoate;cyclopentyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride?
The InChIKey is UXESMJZMUZNHNN-UUBAGEIZSA-N. The full InChI is InChI=1S/C16H29NO4.C11H21NO4.C11H21NO2.ClH/c1-11(2)10-13(17-15(19)21-16(3,4)5)14(18)20-12-8-6-7-9-12;1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5;1-8(2)7-10(12)11(13)14-9-5-3-4-6-9;/h11-13H,6-10H2,1-5H3,(H,17,19);7-8H,6H2,1-5H3,(H,12,15)(H,13,14);8-10H,3-7,12H2,1-2H3;1H/t13-;8-;10-;/m000./s1.
What are the key properties of cyclopentyl (2S)-2-amino-4-methylpentanoate;cyclopentyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride?
cyclopentyl (2S)-2-amino-4-methylpentanoate;cyclopentyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride has a molecular weight of 766.46 g/mol, XLogP of 7.69, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-amino-4-methylpentanoate;cyclopentyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride is sourced from PubChem (CID 159324937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).