(2R)-2-acetamido-3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid

C14H22N2O4S — CID 107774673

IUPAC(2R)-2-acetamido-3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCCN(C(=O)CSC[C@H](NC(C)=O)C(=O)O)C1=CCCC1
InChIInChI=1S/C14H22N2O4S/c1-3-16(11-6-4-5-7-11)13(18)9-21-8-12(14(19)20)15-10(2)17/h6,12H,3-5,7-9H2,1-2H3,(H,15,17)(H,19,20)/t12-/m0/s1
InChIKeyKUDWLGSIDDAYGC-LBPRGKRZSA-N
MW314.41 g/mol
LogP1.23
Rot. Bonds8

About (2R)-2-acetamido-3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 107774673) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID107774673
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name(2R)-2-acetamido-3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCCN(C(=O)CSC[C@H](NC(C)=O)C(=O)O)C1=CCCC1
InChIInChI=1S/C14H22N2O4S/c1-3-16(11-6-4-5-7-11)13(18)9-21-8-12(14(19)20)15-10(2)17/h6,12H,3-5,7-9H2,1-2H3,(H,15,17)(H,19,20)/t12-/m0/s1
InChIKeyKUDWLGSIDDAYGC-LBPRGKRZSA-N
XLogP1.23
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 93031259
N-(cyclopenten-1-yl)-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide
CID 79682857
3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64917116
2-(2-amino-2-methylpropyl)sulfanyl-N-(cyclopenten-1-yl)-N-ethylacetamide
CID 79027227
2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]amino]pentanoic acid
CID 43631790
2-bromo-N-(cyclopenten-1-yl)-N-ethylacetamide
CID 81223051
2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]-methylamino]propanoic acid
CID 55096747
N-(cyclopenten-1-yl)-N-ethyl-2-(4-hydroxyphenyl)sulfanylacetamide
CID 54911180
(2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid
CID 107774480
(2R)-2-acetamido-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 107774822
3-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-ethylamino]propanoic acid
CID 61009668
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 107774673) is (2R)-2-acetamido-3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid is CCN(C(=O)CSC[C@H](NC(C)=O)C(=O)O)C1=CCCC1.
What is the InChIKey of (2R)-2-acetamido-3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is KUDWLGSIDDAYGC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-3-16(11-6-4-5-7-11)13(18)9-21-8-12(14(19)20)15-10(2)17/h6,12H,3-5,7-9H2,1-2H3,(H,15,17)(H,19,20)/t12-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 107774673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).