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

C16H26N2O3 — CID 57322427

IUPAC(3S)-3-[[2-amino-2-[2-(2,5-dimethylcyclopentyl)ethenyl]cyclopropyl]amino]-4-oxobutanoic acid
SMILESCC1CCC(C)C1C=CC1(N)CC1N[C@H](C=O)CC(=O)O
InChIInChI=1S/C16H26N2O3/c1-10-3-4-11(2)13(10)5-6-16(17)8-14(16)18-12(9-19)7-15(20)21/h5-6,9-14,18H,3-4,7-8,17H2,1-2H3,(H,20,21)/t10?,11?,12-,13?,14?,16?/m0/s1
InChIKeyZPQWZZLMHXESLJ-KKYIZUHJSA-N
MW294.40 g/mol
LogP1.33
Rot. Bonds7

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

(3S)-3-[[2-amino-2-[2-(2,5-dimethylcyclopentyl)ethenyl]cyclopropyl]amino]-4-oxobutanoic acid (PubChem CID 57322427) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is (3S)-3-[[2-amino-2-[2-(2,5-dimethylcyclopentyl)ethenyl]cyclopropyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-amino-2-[2-(2,5-dimethylcyclopentyl)ethenyl]cyclopropyl]amino]-4-oxobutanoic acid
PubChem CID57322427
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name(3S)-3-[[2-amino-2-[2-(2,5-dimethylcyclopentyl)ethenyl]cyclopropyl]amino]-4-oxobutanoic acid
SMILESCC1CCC(C)C1C=CC1(N)CC1N[C@H](C=O)CC(=O)O
InChIInChI=1S/C16H26N2O3/c1-10-3-4-11(2)13(10)5-6-16(17)8-14(16)18-12(9-19)7-15(20)21/h5-6,9-14,18H,3-4,7-8,17H2,1-2H3,(H,20,21)/t10?,11?,12-,13?,14?,16?/m0/s1
InChIKeyZPQWZZLMHXESLJ-KKYIZUHJSA-N
XLogP1.33
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[[2-amino-4-(2,5-dimethylcyclopentyl)-2-methylbut-3-enyl]amino]-4-oxobutanoic acid
CID 173409661
(3S)-3-[[2-amino-2-cyclopropyl-1-(2,5-dimethylcyclopentyl)ethyl]amino]-4-oxobutanoic acid
CID 88683601
(3S)-3-[[1-(2-aminopropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid
CID 57001204
2-amino-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]cyclopentane-1-carboxylic acid
CID 57039499
(3S)-3-[[1-(2-amino-2-methylpropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid
CID 57322954
(3S)-3-(butylamino)-4-oxobutanoic acid
CID 173338581
4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 173301727
(3S)-3-[[1-amino-1-cyclopropyl-3-(1-propan-2-ylcyclopropyl)propan-2-yl]amino]-4-oxobutanoic acid
CID 88683287
(3S)-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid
CID 173316807
ethane;(3S)-3-(methylamino)-4-oxobutanamide;methylcyclobutane
CID 160748270
3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]butanoic acid
CID 62553184
2-[2-[(1-carboxy-3-oxopropan-2-yl)amino]ethylamino]butanedioic acid
CID 144764828

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-amino-2-[2-(2,5-dimethylcyclopentyl)ethenyl]cyclopropyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[2-amino-2-[2-(2,5-dimethylcyclopentyl)ethenyl]cyclopropyl]amino]-4-oxobutanoic acid (CID 57322427) is (3S)-3-[[2-amino-2-[2-(2,5-dimethylcyclopentyl)ethenyl]cyclopropyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[2-amino-2-[2-(2,5-dimethylcyclopentyl)ethenyl]cyclopropyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[2-amino-2-[2-(2,5-dimethylcyclopentyl)ethenyl]cyclopropyl]amino]-4-oxobutanoic acid is CC1CCC(C)C1C=CC1(N)CC1N[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-3-[[2-amino-2-[2-(2,5-dimethylcyclopentyl)ethenyl]cyclopropyl]amino]-4-oxobutanoic acid?
The InChIKey is ZPQWZZLMHXESLJ-KKYIZUHJSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-10-3-4-11(2)13(10)5-6-16(17)8-14(16)18-12(9-19)7-15(20)21/h5-6,9-14,18H,3-4,7-8,17H2,1-2H3,(H,20,21)/t10?,11?,12-,13?,14?,16?/m0/s1.
What are the key properties of (3S)-3-[[2-amino-2-[2-(2,5-dimethylcyclopentyl)ethenyl]cyclopropyl]amino]-4-oxobutanoic acid?
(3S)-3-[[2-amino-2-[2-(2,5-dimethylcyclopentyl)ethenyl]cyclopropyl]amino]-4-oxobutanoic acid has a molecular weight of 294.40 g/mol, XLogP of 1.33, 7 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-[2-(2,5-dimethylcyclopentyl)ethenyl]cyclopropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 57322427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).