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

C18H32N2O5S — CID 18606319

IUPAC(3S)-3-amino-4-[[(2R)-3-(2-tert-butylcyclohexyl)sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CSC1CCCCC1C(C)(C)C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C18H32N2O5S/c1-18(2,3)11-7-5-6-8-14(11)26-10-13(17(24)25-4)20-16(23)12(19)9-15(21)22/h11-14H,5-10,19H2,1-4H3,(H,20,23)(H,21,22)/t11?,12-,13-,14?/m0/s1
InChIKeyCWJLYJASZYYKER-QPPOZKHWSA-N
MW388.53 g/mol
LogP1.78
Rot. Bonds8

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

(3S)-3-amino-4-[[(2R)-3-(2-tert-butylcyclohexyl)sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18606319) has the molecular formula C18H32N2O5S and a molecular weight of 388.53 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2R)-3-(2-tert-butylcyclohexyl)sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2R)-3-(2-tert-butylcyclohexyl)sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18606319
Molecular FormulaC18H32N2O5S
Molecular Weight388.53 g/mol
Exact Mass388.20
IUPAC Name(3S)-3-amino-4-[[(2R)-3-(2-tert-butylcyclohexyl)sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CSC1CCCCC1C(C)(C)C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C18H32N2O5S/c1-18(2,3)11-7-5-6-8-14(11)26-10-13(17(24)25-4)20-16(23)12(19)9-15(21)22/h11-14H,5-10,19H2,1-4H3,(H,20,23)(H,21,22)/t11?,12-,13-,14?/m0/s1
InChIKeyCWJLYJASZYYKER-QPPOZKHWSA-N
XLogP1.78
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(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-(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
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-(1,2,7-trimethylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
CID 18605500
(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)-3-(1,2-dimethylcyclopentyl)oxy-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18605503
(3S)-3-amino-4-[[4-(2-tert-butylcyclopentyl)-1-methoxy-1-oxobut-2-en-2-yl]amino]-4-oxobutanoic acid
CID 54123717
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1-propan-2-ylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
CID 18605506
(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
3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 88506770

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2R)-3-(2-tert-butylcyclohexyl)sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2R)-3-(2-tert-butylcyclohexyl)sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18606319) is (3S)-3-amino-4-[[(2R)-3-(2-tert-butylcyclohexyl)sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2R)-3-(2-tert-butylcyclohexyl)sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2R)-3-(2-tert-butylcyclohexyl)sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)[C@H](CSC1CCCCC1C(C)(C)C)NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(2R)-3-(2-tert-butylcyclohexyl)sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is CWJLYJASZYYKER-QPPOZKHWSA-N. The full InChI is InChI=1S/C18H32N2O5S/c1-18(2,3)11-7-5-6-8-14(11)26-10-13(17(24)25-4)20-16(23)12(19)9-15(21)22/h11-14H,5-10,19H2,1-4H3,(H,20,23)(H,21,22)/t11?,12-,13-,14?/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2R)-3-(2-tert-butylcyclohexyl)sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2R)-3-(2-tert-butylcyclohexyl)sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 388.53 g/mol, XLogP of 1.78, 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)-3-(2-tert-butylcyclohexyl)sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18606319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).