(3S)-3-amino-4-[[(2R)-1-methoxy-3-[2-(4-methylcyclohexyl)propylsulfanyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C18H32N2O5S — CID 18606316

IUPAC(3S)-3-amino-4-[[(2R)-1-methoxy-3-[2-(4-methylcyclohexyl)propylsulfanyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CSCC(C)C1CCC(C)CC1)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C18H32N2O5S/c1-11-4-6-13(7-5-11)12(2)9-26-10-15(18(24)25-3)20-17(23)14(19)8-16(21)22/h11-15H,4-10,19H2,1-3H3,(H,20,23)(H,21,22)/t11?,12?,13?,14-,15-/m0/s1
InChIKeyKCDVRCKDRTUEPJ-JDKRLRMNSA-N
MW388.53 g/mol
LogP1.64
Rot. Bonds10

About (3S)-3-amino-4-[[(2R)-1-methoxy-3-[2-(4-methylcyclohexyl)propylsulfanyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2R)-1-methoxy-3-[2-(4-methylcyclohexyl)propylsulfanyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18606316) has the molecular formula C18H32N2O5S and a molecular weight of 388.53 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2R)-1-methoxy-3-[2-(4-methylcyclohexyl)propylsulfanyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2R)-1-methoxy-3-[2-(4-methylcyclohexyl)propylsulfanyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18606316
Molecular FormulaC18H32N2O5S
Molecular Weight388.53 g/mol
Exact Mass388.20
IUPAC Name(3S)-3-amino-4-[[(2R)-1-methoxy-3-[2-(4-methylcyclohexyl)propylsulfanyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CSCC(C)C1CCC(C)CC1)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C18H32N2O5S/c1-11-4-6-13(7-5-11)12(2)9-26-10-15(18(24)25-3)20-17(23)14(19)8-16(21)22/h11-15H,4-10,19H2,1-3H3,(H,20,23)(H,21,22)/t11?,12?,13?,14-,15-/m0/s1
InChIKeyKCDVRCKDRTUEPJ-JDKRLRMNSA-N
XLogP1.64
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3-amino-4-[[(2R)-1-methoxy-3-[2-(4-methylcyclohexyl)propylsulfanyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-amino-4-[(1-methoxy-1-oxo-3-propylsulfanylpropan-2-yl)amino]-4-oxobutanoic acid
CID 54324498
(3S,5R)-3,5-diamino-6-methoxy-5-[2-(4-methylcyclohexyl)propylsulfanylmethyl]-4,6-dioxohexanoic acid
CID 70446475
(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
(3S)-3-amino-4-[[(2R)-3-(2-tert-butylcyclohexyl)sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18606319
3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1,2,7-trimethylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
CID 18605500
methyl 2-amino-2-(4-methylcyclohexyl)acetate
CID 64747912
(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-[[(2S)-3-(1,2-dimethylcyclopentyl)oxy-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18605503
methyl 2-[(2-amino-3-cyclohexylpropanoyl)amino]-3-cyclohexylpropanoate
CID 171080468

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2R)-1-methoxy-3-[2-(4-methylcyclohexyl)propylsulfanyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2R)-1-methoxy-3-[2-(4-methylcyclohexyl)propylsulfanyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18606316) is (3S)-3-amino-4-[[(2R)-1-methoxy-3-[2-(4-methylcyclohexyl)propylsulfanyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2R)-1-methoxy-3-[2-(4-methylcyclohexyl)propylsulfanyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2R)-1-methoxy-3-[2-(4-methylcyclohexyl)propylsulfanyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)[C@H](CSCC(C)C1CCC(C)CC1)NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(2R)-1-methoxy-3-[2-(4-methylcyclohexyl)propylsulfanyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is KCDVRCKDRTUEPJ-JDKRLRMNSA-N. The full InChI is InChI=1S/C18H32N2O5S/c1-11-4-6-13(7-5-11)12(2)9-26-10-15(18(24)25-3)20-17(23)14(19)8-16(21)22/h11-15H,4-10,19H2,1-3H3,(H,20,23)(H,21,22)/t11?,12?,13?,14-,15-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2R)-1-methoxy-3-[2-(4-methylcyclohexyl)propylsulfanyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2R)-1-methoxy-3-[2-(4-methylcyclohexyl)propylsulfanyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 388.53 g/mol, XLogP of 1.64, 10 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-3-[2-(4-methylcyclohexyl)propylsulfanyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18606316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).