(3S)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-(2,2,5,5-tetramethylcyclopentyl)sulfanylpropan-2-yl]amino]-4-oxobutanoic acid

C17H30N2O5S — CID 18606310

IUPAC(3S)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-(2,2,5,5-tetramethylcyclopentyl)sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CSC1C(C)(C)CCC1(C)C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C17H30N2O5S/c1-16(2)6-7-17(3,4)15(16)25-9-11(14(23)24-5)19-13(22)10(18)8-12(20)21/h10-11,15H,6-9,18H2,1-5H3,(H,19,22)(H,20,21)/t10-,11-/m0/s1
InChIKeyKNGDVJWTORQCNR-QWRGUYRKSA-N
MW374.50 g/mol
LogP1.39
Rot. Bonds8

About (3S)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-(2,2,5,5-tetramethylcyclopentyl)sulfanylpropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-(2,2,5,5-tetramethylcyclopentyl)sulfanylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18606310) has the molecular formula C17H30N2O5S and a molecular weight of 374.50 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-(2,2,5,5-tetramethylcyclopentyl)sulfanylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-(2,2,5,5-tetramethylcyclopentyl)sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18606310
Molecular FormulaC17H30N2O5S
Molecular Weight374.50 g/mol
Exact Mass374.19
IUPAC Name(3S)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-(2,2,5,5-tetramethylcyclopentyl)sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CSC1C(C)(C)CCC1(C)C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C17H30N2O5S/c1-16(2)6-7-17(3,4)15(16)25-9-11(14(23)24-5)19-13(22)10(18)8-12(20)21/h10-11,15H,6-9,18H2,1-5H3,(H,19,22)(H,20,21)/t10-,11-/m0/s1
InChIKeyKNGDVJWTORQCNR-QWRGUYRKSA-N
XLogP1.39
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-(2,2,5,5-tetramethylcyclopentyl)sulfanylpropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(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)-3-(2-tert-butylcyclohexyl)sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18606319
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1,2,7-trimethylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
CID 18605500
3-amino-4-[(1-methoxy-1-oxo-3-propylsulfanylpropan-2-yl)amino]-4-oxobutanoic acid
CID 54324498
(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)-1-methoxy-3-[2-(4-methylcyclohexyl)propylsulfanyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18606316
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1-propan-2-ylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
CID 18605506
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
CID 88626910
CID 88626910
3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300
sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride
CID 173090168

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-(2,2,5,5-tetramethylcyclopentyl)sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-(2,2,5,5-tetramethylcyclopentyl)sulfanylpropan-2-yl]amino]-4-oxobutanoic acid (CID 18606310) is (3S)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-(2,2,5,5-tetramethylcyclopentyl)sulfanylpropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-(2,2,5,5-tetramethylcyclopentyl)sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-(2,2,5,5-tetramethylcyclopentyl)sulfanylpropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)[C@H](CSC1C(C)(C)CCC1(C)C)NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-(2,2,5,5-tetramethylcyclopentyl)sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is KNGDVJWTORQCNR-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H30N2O5S/c1-16(2)6-7-17(3,4)15(16)25-9-11(14(23)24-5)19-13(22)10(18)8-12(20)21/h10-11,15H,6-9,18H2,1-5H3,(H,19,22)(H,20,21)/t10-,11-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-(2,2,5,5-tetramethylcyclopentyl)sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-(2,2,5,5-tetramethylcyclopentyl)sulfanylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 374.50 g/mol, XLogP of 1.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-(2,2,5,5-tetramethylcyclopentyl)sulfanylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18606310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).