(2R)-2-amino-3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid

C14H26N2O3S — CID 61142140

IUPAC(2R)-2-amino-3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(C)N(C(=O)CSC[C@H](N)C(=O)O)C1CCCCC1
InChIInChI=1S/C14H26N2O3S/c1-10(2)16(11-6-4-3-5-7-11)13(17)9-20-8-12(15)14(18)19/h10-12H,3-9,15H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyXOHWJLIJTYRVGF-LBPRGKRZSA-N
MW302.44 g/mol
LogP1.70
Rot. Bonds7

About (2R)-2-amino-3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid

(2R)-2-amino-3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 61142140) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is (2R)-2-amino-3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID61142140
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name(2R)-2-amino-3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(C)N(C(=O)CSC[C@H](N)C(=O)O)C1CCCCC1
InChIInChI=1S/C14H26N2O3S/c1-10(2)16(11-6-4-3-5-7-11)13(17)9-20-8-12(15)14(18)19/h10-12H,3-9,15H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyXOHWJLIJTYRVGF-LBPRGKRZSA-N
XLogP1.70
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43092591
2-(1-aminopropan-2-ylsulfanyl)-N-cyclohexyl-N-propan-2-ylacetamide
CID 66217378
4-amino-N-cyclopentyl-N-propan-2-ylpentanamide
CID 120560450
4-amino-N-cyclobutyl-N-propan-2-ylpentanamide;hydrochloride
CID 120563247
N,N'-dicyclohexyl-N,N'-di(propan-2-yl)dodecanediamide
CID 20752266
2-chloro-N-cyclopentyl-N-propan-2-ylacetamide
CID 54592476
2-amino-3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385370
N-cyclohexyl-2-(4-hydroxyphenyl)sulfanyl-N-propan-2-ylacetamide
CID 61031721
4-amino-N-cyclopentyl-N-propan-2-ylbutanamide
CID 119291427
(2R)-2-amino-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141256
2-amino-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43176432
(2S)-2-amino-3-(cyclobutylmethylsulfanyl)propanoic acid
CID 107773580

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 61142140) is (2R)-2-amino-3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is CC(C)N(C(=O)CSC[C@H](N)C(=O)O)C1CCCCC1.
What is the InChIKey of (2R)-2-amino-3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is XOHWJLIJTYRVGF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-10(2)16(11-6-4-3-5-7-11)13(17)9-20-8-12(15)14(18)19/h10-12H,3-9,15H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (2R)-2-amino-3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
(2R)-2-amino-3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 302.44 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 61142140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).