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

C15H28N2O4 — CID 57322954

IUPAC(3S)-3-[[1-(2-amino-2-methylpropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid
SMILESCC1CCC(C)C1(N[C@H](C=O)CC(=O)O)OCC(C)(C)N
InChIInChI=1S/C15H28N2O4/c1-10-5-6-11(2)15(10,21-9-14(3,4)16)17-12(8-18)7-13(19)20/h8,10-12,17H,5-7,9,16H2,1-4H3,(H,19,20)/t10?,11?,12-,15?/m0/s1
InChIKeyBSNSZVYNTOFYRD-WAQQSHLVSA-N
MW300.40 g/mol
LogP1.13
Rot. Bonds8

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

(3S)-3-[[1-(2-amino-2-methylpropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid (PubChem CID 57322954) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is (3S)-3-[[1-(2-amino-2-methylpropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(2-amino-2-methylpropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid
PubChem CID57322954
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name(3S)-3-[[1-(2-amino-2-methylpropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid
SMILESCC1CCC(C)C1(N[C@H](C=O)CC(=O)O)OCC(C)(C)N
InChIInChI=1S/C15H28N2O4/c1-10-5-6-11(2)15(10,21-9-14(3,4)16)17-12(8-18)7-13(19)20/h8,10-12,17H,5-7,9,16H2,1-4H3,(H,19,20)/t10?,11?,12-,15?/m0/s1
InChIKeyBSNSZVYNTOFYRD-WAQQSHLVSA-N
XLogP1.13
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

(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
2-amino-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]cyclopentane-1-carboxylic acid
CID 57039499
(3S)-3-[[2-amino-2-cyclopropyl-1-(2,5-dimethylcyclopentyl)ethyl]amino]-4-oxobutanoic acid
CID 88683601
(3S)-3-[[2-amino-2-[2-(2,5-dimethylcyclopentyl)ethenyl]cyclopropyl]amino]-4-oxobutanoic acid
CID 57322427
(3R)-3-[[2-amino-4-(2-tert-butylcyclopentyl)-1-hydroxybutyl]amino]-4-oxobutanoic acid
CID 88669652
(3S)-3-[[1-amino-1-cyclopropyl-3-(1-propan-2-ylcyclopropyl)propan-2-yl]amino]-4-oxobutanoic acid
CID 88683287
ethane;(3S)-3-(methylamino)-4-oxobutanamide;methylcyclobutane
CID 160748270
1-N-(cyclopropylmethyl)-2-methylpropane-1,2-diamine
CID 61264893
3-(1-carboxy-3-oxopropan-2-yl)oxy-4-oxobutanoic acid
CID 54490256
2-amino-4-[[1-[(2,4-diamino-2,4-dimethylpentan-3-yl)amino]-3-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 118168882
(3S)-3-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 90086761

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(2-amino-2-methylpropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[1-(2-amino-2-methylpropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid (CID 57322954) is (3S)-3-[[1-(2-amino-2-methylpropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[1-(2-amino-2-methylpropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[1-(2-amino-2-methylpropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid is CC1CCC(C)C1(N[C@H](C=O)CC(=O)O)OCC(C)(C)N.
What is the InChIKey of (3S)-3-[[1-(2-amino-2-methylpropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid?
The InChIKey is BSNSZVYNTOFYRD-WAQQSHLVSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-10-5-6-11(2)15(10,21-9-14(3,4)16)17-12(8-18)7-13(19)20/h8,10-12,17H,5-7,9,16H2,1-4H3,(H,19,20)/t10?,11?,12-,15?/m0/s1.
What are the key properties of (3S)-3-[[1-(2-amino-2-methylpropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid?
(3S)-3-[[1-(2-amino-2-methylpropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid has a molecular weight of 300.40 g/mol, XLogP of 1.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(2-amino-2-methylpropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 57322954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).