(3S)-3-[[2-amino-2-cyclopropyl-1-(2,5-dimethylcyclopentyl)ethyl]amino]-4-oxobutanoic acid

C16H28N2O3 — CID 88683601

IUPAC(3S)-3-[[2-amino-2-cyclopropyl-1-(2,5-dimethylcyclopentyl)ethyl]amino]-4-oxobutanoic acid
SMILESCC1CCC(C)C1C(N[C@H](C=O)CC(=O)O)C(N)C1CC1
InChIInChI=1S/C16H28N2O3/c1-9-3-4-10(2)14(9)16(15(17)11-5-6-11)18-12(8-19)7-13(20)21/h8-12,14-16,18H,3-7,17H2,1-2H3,(H,20,21)/t9?,10?,12-,14?,15?,16?/m0/s1
InChIKeyJHMQJFYPZXRUIU-ZVPQTCEHSA-N
MW296.41 g/mol
LogP1.41
Rot. Bonds8

About (3S)-3-[[2-amino-2-cyclopropyl-1-(2,5-dimethylcyclopentyl)ethyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-amino-2-cyclopropyl-1-(2,5-dimethylcyclopentyl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 88683601) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is (3S)-3-[[2-amino-2-cyclopropyl-1-(2,5-dimethylcyclopentyl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-amino-2-cyclopropyl-1-(2,5-dimethylcyclopentyl)ethyl]amino]-4-oxobutanoic acid
PubChem CID88683601
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name(3S)-3-[[2-amino-2-cyclopropyl-1-(2,5-dimethylcyclopentyl)ethyl]amino]-4-oxobutanoic acid
SMILESCC1CCC(C)C1C(N[C@H](C=O)CC(=O)O)C(N)C1CC1
InChIInChI=1S/C16H28N2O3/c1-9-3-4-10(2)14(9)16(15(17)11-5-6-11)18-12(8-19)7-13(20)21/h8-12,14-16,18H,3-7,17H2,1-2H3,(H,20,21)/t9?,10?,12-,14?,15?,16?/m0/s1
InChIKeyJHMQJFYPZXRUIU-ZVPQTCEHSA-N
XLogP1.41
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-[[2-amino-2-cyclopropyl-1-(2,5-dimethylcyclopentyl)ethyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[[1-amino-1-cyclopropyl-3-(1-propan-2-ylcyclopropyl)propan-2-yl]amino]-4-oxobutanoic acid
CID 88683287
(3S)-3-[[2-amino-2-[2-(2,5-dimethylcyclopentyl)ethenyl]cyclopropyl]amino]-4-oxobutanoic acid
CID 57322427
(3S)-3-[[1-(2-aminopropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid
CID 57001204
(3R)-3-[[2-amino-4-(2,5-dimethylcyclopentyl)-2-methylbut-3-enyl]amino]-4-oxobutanoic acid
CID 173409661
(3S)-3-[[1-(2-amino-2-methylpropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid
CID 57322954
2-amino-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]cyclopentane-1-carboxylic acid
CID 57039499
(3R)-3-[[2-amino-4-(2-tert-butylcyclopentyl)-1-hydroxybutyl]amino]-4-oxobutanoic acid
CID 88669652
3-amino-3-cyclopropylpropanoic acid;hydrochloride
CID 155887796
(3S)-3-amino-4-[[2-hydroxy-1-[(2S,3S)-3-methyl-2-bicyclo[2.2.1]heptanyl]butyl]amino]-4-oxobutanoic acid
CID 70396824
(3S)-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid
CID 173316807
ethane;(3S)-3-(methylamino)-4-oxobutanamide;methylcyclobutane
CID 160748270
3-[[(2S)-2-aminopentanoyl]amino]-3-cyclopropylpropanoic acid
CID 103870481

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-amino-2-cyclopropyl-1-(2,5-dimethylcyclopentyl)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[2-amino-2-cyclopropyl-1-(2,5-dimethylcyclopentyl)ethyl]amino]-4-oxobutanoic acid (CID 88683601) is (3S)-3-[[2-amino-2-cyclopropyl-1-(2,5-dimethylcyclopentyl)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[2-amino-2-cyclopropyl-1-(2,5-dimethylcyclopentyl)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[2-amino-2-cyclopropyl-1-(2,5-dimethylcyclopentyl)ethyl]amino]-4-oxobutanoic acid is CC1CCC(C)C1C(N[C@H](C=O)CC(=O)O)C(N)C1CC1.
What is the InChIKey of (3S)-3-[[2-amino-2-cyclopropyl-1-(2,5-dimethylcyclopentyl)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is JHMQJFYPZXRUIU-ZVPQTCEHSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-9-3-4-10(2)14(9)16(15(17)11-5-6-11)18-12(8-19)7-13(20)21/h8-12,14-16,18H,3-7,17H2,1-2H3,(H,20,21)/t9?,10?,12-,14?,15?,16?/m0/s1.
What are the key properties of (3S)-3-[[2-amino-2-cyclopropyl-1-(2,5-dimethylcyclopentyl)ethyl]amino]-4-oxobutanoic acid?
(3S)-3-[[2-amino-2-cyclopropyl-1-(2,5-dimethylcyclopentyl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 296.41 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-amino-2-cyclopropyl-1-(2,5-dimethylcyclopentyl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 88683601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).