(3S)-3-amino-4-[[1-methoxy-3-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]-4-oxobutanoic acid

C16H30N2O5 — CID 18605552

IUPAC(3S)-3-amino-4-[[1-methoxy-3-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOCC(COC1C(C)CCC1(C)C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C16H30N2O5/c1-10-5-6-16(2,3)14(10)23-9-11(8-22-4)18-15(21)12(17)7-13(19)20/h10-12,14H,5-9,17H2,1-4H3,(H,18,21)(H,19,20)/t10?,11?,12-,14?/m0/s1
InChIKeyMWJDFHPLAFKPBX-VPTICVGPSA-N
MW330.43 g/mol
LogP0.76
Rot. Bonds9

About (3S)-3-amino-4-[[1-methoxy-3-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[1-methoxy-3-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18605552) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is (3S)-3-amino-4-[[1-methoxy-3-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[1-methoxy-3-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18605552
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Name(3S)-3-amino-4-[[1-methoxy-3-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOCC(COC1C(C)CCC1(C)C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C16H30N2O5/c1-10-5-6-16(2,3)14(10)23-9-11(8-22-4)18-15(21)12(17)7-13(19)20/h10-12,14H,5-9,17H2,1-4H3,(H,18,21)(H,19,20)/t10?,11?,12-,14?/m0/s1
InChIKeyMWJDFHPLAFKPBX-VPTICVGPSA-N
XLogP0.76
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3-amino-4-[[1-methoxy-3-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]butanoic acid
CID 22839482
(3S)-3-amino-4-[[(2R)-1-(2,5-dimethylcyclopentyl)oxy-3-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 22839498
(3S)-3-amino-4-[[1-(dimethylamino)-1,3-dioxo-3-(2,2,6-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
CID 139643619
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1,2,7-trimethylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
CID 18605500
(3S)-3-amino-4-[[(2S)-3-(1,2-dimethylcyclopentyl)oxy-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18605503
(3S)-3-amino-4-[[(2R)-3-(1,2-dimethylcyclohexyl)sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18606347
3-amino-4-[[(2R)-3-[(1S,2S)-1,2-dimethylcyclohexyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 70446066
(3S)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-(2,2,5,5-tetramethylcyclopentyl)sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18606310
1-[(2-amino-3-methoxypropanoyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 81088836
3-amino-4-[1-(cyclohexanecarbonyloxy)butan-2-ylamino]-4-oxobutanoic acid
CID 75018256
3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300
(2R)-2-amino-N-(1-hydroxy-3-methoxypropan-2-yl)butanamide
CID 106188743

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[1-methoxy-3-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[1-methoxy-3-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]-4-oxobutanoic acid (CID 18605552) is (3S)-3-amino-4-[[1-methoxy-3-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[1-methoxy-3-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[1-methoxy-3-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]-4-oxobutanoic acid is COCC(COC1C(C)CCC1(C)C)NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[1-methoxy-3-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is MWJDFHPLAFKPBX-VPTICVGPSA-N. The full InChI is InChI=1S/C16H30N2O5/c1-10-5-6-16(2,3)14(10)23-9-11(8-22-4)18-15(21)12(17)7-13(19)20/h10-12,14H,5-9,17H2,1-4H3,(H,18,21)(H,19,20)/t10?,11?,12-,14?/m0/s1.
What are the key properties of (3S)-3-amino-4-[[1-methoxy-3-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[1-methoxy-3-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 330.43 g/mol, XLogP of 0.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[1-methoxy-3-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18605552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).