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

C14H26N2O4 — CID 57001204

IUPAC(3S)-3-[[1-(2-aminopropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid
SMILESCC(N)COC1(N[C@H](C=O)CC(=O)O)C(C)CCC1C
InChIInChI=1S/C14H26N2O4/c1-9-4-5-10(2)14(9,20-8-11(3)15)16-12(7-17)6-13(18)19/h7,9-12,16H,4-6,8,15H2,1-3H3,(H,18,19)/t9?,10?,11?,12-,14?/m0/s1
InChIKeyYGWSRPVZSPALLJ-UYIBLKNYSA-N
MW286.37 g/mol
LogP0.74
Rot. Bonds8

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

(3S)-3-[[1-(2-aminopropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid (PubChem CID 57001204) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is (3S)-3-[[1-(2-aminopropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(2-aminopropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid
PubChem CID57001204
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name(3S)-3-[[1-(2-aminopropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid
SMILESCC(N)COC1(N[C@H](C=O)CC(=O)O)C(C)CCC1C
InChIInChI=1S/C14H26N2O4/c1-9-4-5-10(2)14(9,20-8-11(3)15)16-12(7-17)6-13(18)19/h7,9-12,16H,4-6,8,15H2,1-3H3,(H,18,19)/t9?,10?,11?,12-,14?/m0/s1
InChIKeyYGWSRPVZSPALLJ-UYIBLKNYSA-N
XLogP0.74
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.74
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'}

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Related Compounds

(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-[[1-amino-1-cyclopropyl-3-(1-propan-2-ylcyclopropyl)propan-2-yl]amino]-4-oxobutanoic acid
CID 88683287
2-amino-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]cyclopentane-1-carboxylic acid
CID 57039499
(3S)-3-[[2-amino-2-[2-(2,5-dimethylcyclopentyl)ethenyl]cyclopropyl]amino]-4-oxobutanoic acid
CID 57322427
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1,2,7-trimethylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
CID 18605500
(3R)-3-[[2-amino-4-(2,5-dimethylcyclopentyl)-2-methylbut-3-enyl]amino]-4-oxobutanoic acid
CID 173409661
ethane;(3S)-3-(methylamino)-4-oxobutanamide;methylcyclobutane
CID 160748270
(3S)-3-aminobutanoic acid;hydrochloride
CID 2761505
(3S)-3-amino-4-[[(2S)-3-(1,2-dimethylcyclopentyl)oxy-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18605503
sodium;(3S)-3-amino-4-oxobutanoic acid;hydride
CID 175446278
(3R)-3-amino-4-cyclopropylbutanoic acid;hydrochloride
CID 155904084

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(2-aminopropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[1-(2-aminopropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid (CID 57001204) is (3S)-3-[[1-(2-aminopropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[1-(2-aminopropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[1-(2-aminopropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid is CC(N)COC1(N[C@H](C=O)CC(=O)O)C(C)CCC1C.
What is the InChIKey of (3S)-3-[[1-(2-aminopropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid?
The InChIKey is YGWSRPVZSPALLJ-UYIBLKNYSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-9-4-5-10(2)14(9,20-8-11(3)15)16-12(7-17)6-13(18)19/h7,9-12,16H,4-6,8,15H2,1-3H3,(H,18,19)/t9?,10?,11?,12-,14?/m0/s1.
What are the key properties of (3S)-3-[[1-(2-aminopropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid?
(3S)-3-[[1-(2-aminopropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid has a molecular weight of 286.37 g/mol, XLogP of 0.74, 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-aminopropoxy)-2,5-dimethylcyclopentyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 57001204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).