(3R)-3-[[2-amino-4-(2,5-dimethylcyclopentyl)-2-methylbut-3-enyl]amino]-4-oxobutanoic acid

C16H28N2O3 — CID 173409661

IUPAC(3R)-3-[[2-amino-4-(2,5-dimethylcyclopentyl)-2-methylbut-3-enyl]amino]-4-oxobutanoic acid
SMILESCC1CCC(C)C1C=CC(C)(N)CN[C@@H](C=O)CC(=O)O
InChIInChI=1S/C16H28N2O3/c1-11-4-5-12(2)14(11)6-7-16(3,17)10-18-13(9-19)8-15(20)21/h6-7,9,11-14,18H,4-5,8,10,17H2,1-3H3,(H,20,21)/t11?,12?,13-,14?,16?/m1/s1
InChIKeyWCUNBPOOXSOKGE-OVTHLXNDSA-N
MW296.41 g/mol
LogP1.57
Rot. Bonds8

About (3R)-3-[[2-amino-4-(2,5-dimethylcyclopentyl)-2-methylbut-3-enyl]amino]-4-oxobutanoic acid

(3R)-3-[[2-amino-4-(2,5-dimethylcyclopentyl)-2-methylbut-3-enyl]amino]-4-oxobutanoic acid (PubChem CID 173409661) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is (3R)-3-[[2-amino-4-(2,5-dimethylcyclopentyl)-2-methylbut-3-enyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-amino-4-(2,5-dimethylcyclopentyl)-2-methylbut-3-enyl]amino]-4-oxobutanoic acid
PubChem CID173409661
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name(3R)-3-[[2-amino-4-(2,5-dimethylcyclopentyl)-2-methylbut-3-enyl]amino]-4-oxobutanoic acid
SMILESCC1CCC(C)C1C=CC(C)(N)CN[C@@H](C=O)CC(=O)O
InChIInChI=1S/C16H28N2O3/c1-11-4-5-12(2)14(11)6-7-16(3,17)10-18-13(9-19)8-15(20)21/h6-7,9,11-14,18H,4-5,8,10,17H2,1-3H3,(H,20,21)/t11?,12?,13-,14?,16?/m1/s1
InChIKeyWCUNBPOOXSOKGE-OVTHLXNDSA-N
XLogP1.57
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 ≤ 51.57
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'}

Analyze (3R)-3-[[2-amino-4-(2,5-dimethylcyclopentyl)-2-methylbut-3-enyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-3-[[2-amino-2-[2-(2,5-dimethylcyclopentyl)ethenyl]cyclopropyl]amino]-4-oxobutanoic acid
CID 57322427
(3S)-3-[[1-(2-amino-2-methylpropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid
CID 57322954
(3S)-3-[[2-amino-2-cyclopropyl-1-(2,5-dimethylcyclopentyl)ethyl]amino]-4-oxobutanoic acid
CID 88683601
(3S)-3-(butylamino)-4-oxobutanoic acid
CID 173338581
(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
2-[2-[(1-carboxy-3-oxopropan-2-yl)amino]ethylamino]butanedioic acid
CID 144764828
2-amino-4-[[1-[(2,4-diamino-2,4-dimethylpentan-3-yl)amino]-3-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 118168882
ethane;(3S)-3-(methylamino)-4-oxobutanamide;methylcyclobutane
CID 160748270
(3R)-3-[[2-amino-4-(2-tert-butylcyclopentyl)-1-hydroxybutyl]amino]-4-oxobutanoic acid
CID 88669652
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 10443257
(3S)-3-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 90086761

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-amino-4-(2,5-dimethylcyclopentyl)-2-methylbut-3-enyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-[[2-amino-4-(2,5-dimethylcyclopentyl)-2-methylbut-3-enyl]amino]-4-oxobutanoic acid (CID 173409661) is (3R)-3-[[2-amino-4-(2,5-dimethylcyclopentyl)-2-methylbut-3-enyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-[[2-amino-4-(2,5-dimethylcyclopentyl)-2-methylbut-3-enyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-[[2-amino-4-(2,5-dimethylcyclopentyl)-2-methylbut-3-enyl]amino]-4-oxobutanoic acid is CC1CCC(C)C1C=CC(C)(N)CN[C@@H](C=O)CC(=O)O.
What is the InChIKey of (3R)-3-[[2-amino-4-(2,5-dimethylcyclopentyl)-2-methylbut-3-enyl]amino]-4-oxobutanoic acid?
The InChIKey is WCUNBPOOXSOKGE-OVTHLXNDSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-11-4-5-12(2)14(11)6-7-16(3,17)10-18-13(9-19)8-15(20)21/h6-7,9,11-14,18H,4-5,8,10,17H2,1-3H3,(H,20,21)/t11?,12?,13-,14?,16?/m1/s1.
What are the key properties of (3R)-3-[[2-amino-4-(2,5-dimethylcyclopentyl)-2-methylbut-3-enyl]amino]-4-oxobutanoic acid?
(3R)-3-[[2-amino-4-(2,5-dimethylcyclopentyl)-2-methylbut-3-enyl]amino]-4-oxobutanoic acid has a molecular weight of 296.41 g/mol, XLogP of 1.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-amino-4-(2,5-dimethylcyclopentyl)-2-methylbut-3-enyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 173409661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).