3-amino-4-[[(2R)-3-[(1S,2S)-1,2-dimethylcyclohexyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C16H28N2O5S — CID 70446066

IUPAC3-amino-4-[[(2R)-3-[(1S,2S)-1,2-dimethylcyclohexyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CS[C@@]1(C)CCCC[C@@H]1C)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C16H28N2O5S/c1-10-6-4-5-7-16(10,2)24-9-12(15(22)23-3)18-14(21)11(17)8-13(19)20/h10-12H,4-9,17H2,1-3H3,(H,18,21)(H,19,20)/t10-,11?,12-,16-/m0/s1
InChIKeyPVHLNBTXGXJJRC-ZEKCZNMWSA-N
MW360.48 g/mol
LogP1.15
Rot. Bonds8

About 3-amino-4-[[(2R)-3-[(1S,2S)-1,2-dimethylcyclohexyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[(2R)-3-[(1S,2S)-1,2-dimethylcyclohexyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 70446066) has the molecular formula C16H28N2O5S and a molecular weight of 360.48 g/mol. Its IUPAC name is 3-amino-4-[[(2R)-3-[(1S,2S)-1,2-dimethylcyclohexyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[(2R)-3-[(1S,2S)-1,2-dimethylcyclohexyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID70446066
Molecular FormulaC16H28N2O5S
Molecular Weight360.48 g/mol
Exact Mass360.17
IUPAC Name3-amino-4-[[(2R)-3-[(1S,2S)-1,2-dimethylcyclohexyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CS[C@@]1(C)CCCC[C@@H]1C)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C16H28N2O5S/c1-10-6-4-5-7-16(10,2)24-9-12(15(22)23-3)18-14(21)11(17)8-13(19)20/h10-12H,4-9,17H2,1-3H3,(H,18,21)(H,19,20)/t10-,11?,12-,16-/m0/s1
InChIKeyPVHLNBTXGXJJRC-ZEKCZNMWSA-N
XLogP1.15
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-amino-4-[[(2R)-3-[(1S,2S)-1,2-dimethylcyclohexyl]sulfanyl-1-methoxy-1-oxopropan-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
(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)-1-methoxy-1-oxo-3-(2,2,5,5-tetramethylcyclopentyl)sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18606310
(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-[[(2R)-1-methoxy-3-[2-(4-methylcyclohexyl)propylsulfanyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18606316
3-amino-4-[(1-methoxy-1-oxo-3-propylsulfanylpropan-2-yl)amino]-4-oxobutanoic acid
CID 54324498
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1-propan-2-ylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
CID 18605506
3-amino-4-[[(2S,3R)-1-methoxy-3-(1-methylcyclopentyl)oxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 70460488
(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-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 22822514
methyl 2-[(2-amino-3-cyclohexylpropanoyl)amino]-3-cyclohexylpropanoate
CID 171080468

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[(2R)-3-[(1S,2S)-1,2-dimethylcyclohexyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[(2R)-3-[(1S,2S)-1,2-dimethylcyclohexyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 70446066) is 3-amino-4-[[(2R)-3-[(1S,2S)-1,2-dimethylcyclohexyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[(2R)-3-[(1S,2S)-1,2-dimethylcyclohexyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[(2R)-3-[(1S,2S)-1,2-dimethylcyclohexyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)[C@H](CS[C@@]1(C)CCCC[C@@H]1C)NC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[[(2R)-3-[(1S,2S)-1,2-dimethylcyclohexyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is PVHLNBTXGXJJRC-ZEKCZNMWSA-N. The full InChI is InChI=1S/C16H28N2O5S/c1-10-6-4-5-7-16(10,2)24-9-12(15(22)23-3)18-14(21)11(17)8-13(19)20/h10-12H,4-9,17H2,1-3H3,(H,18,21)(H,19,20)/t10-,11?,12-,16-/m0/s1.
What are the key properties of 3-amino-4-[[(2R)-3-[(1S,2S)-1,2-dimethylcyclohexyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
3-amino-4-[[(2R)-3-[(1S,2S)-1,2-dimethylcyclohexyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 360.48 g/mol, XLogP of 1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[(2R)-3-[(1S,2S)-1,2-dimethylcyclohexyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 70446066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).