(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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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).