(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]butanoic acid

C15H26N2O5 — CID 22839482

IUPAC(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]butanoic acid
SMILESCC1CCC(C)(C)C1OC(=O)[C@@H](C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C15H26N2O5/c1-8-5-6-15(3,4)12(8)22-14(21)9(2)17-13(20)10(16)7-11(18)19/h8-10,12H,5-7,16H2,1-4H3,(H,17,20)(H,18,19)/t8?,9-,10+,12?/m1/s1
InChIKeyMYAGUSSSGWOQIN-OWNCLDLKSA-N
MW314.38 g/mol
LogP0.66
Rot. Bonds6

About (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]butanoic acid

(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]butanoic acid (PubChem CID 22839482) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]butanoic acid
PubChem CID22839482
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Name(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]butanoic acid
SMILESCC1CCC(C)(C)C1OC(=O)[C@@H](C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C15H26N2O5/c1-8-5-6-15(3,4)12(8)22-14(21)9(2)17-13(20)10(16)7-11(18)19/h8-10,12H,5-7,16H2,1-4H3,(H,17,20)(H,18,19)/t8?,9-,10+,12?/m1/s1
InChIKeyMYAGUSSSGWOQIN-OWNCLDLKSA-N
XLogP0.66
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(3S)-3-amino-4-[[1-methoxy-3-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
CID 18605552
(3S)-3-amino-4-[[1-(dimethylamino)-1,3-dioxo-3-(2,2,6-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
CID 139643619
3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
(3S)-3-amino-4-[[(2S)-1-[(1-methoxycarbonylcyclohexyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73348682
cyclopropyl 2-(2-aminobutanoylamino)propanoate
CID 91262723
3-amino-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoic acid;hydrate
CID 21447998
(3S)-3-amino-4-[[(2R)-1-[[cyclobutyl(cyclopentyl)methyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 54502913
(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-[[(2R)-1-(2,5-dimethylcyclopentyl)oxy-3-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 22839498
3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 81386150
(3S)-3-amino-4-[[(2R)-3-(1,2-dimethylcyclohexyl)sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18606347

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]butanoic acid?
The IUPAC name of (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]butanoic acid (CID 22839482) is (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]butanoic acid is CC1CCC(C)(C)C1OC(=O)[C@@H](C)NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]butanoic acid?
The InChIKey is MYAGUSSSGWOQIN-OWNCLDLKSA-N. The full InChI is InChI=1S/C15H26N2O5/c1-8-5-6-15(3,4)12(8)22-14(21)9(2)17-13(20)10(16)7-11(18)19/h8-10,12H,5-7,16H2,1-4H3,(H,17,20)(H,18,19)/t8?,9-,10+,12?/m1/s1.
What are the key properties of (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]butanoic acid?
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]butanoic acid has a molecular weight of 314.38 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]butanoic acid is sourced from PubChem (CID 22839482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).