(2S)-2-[acetyl-[(1S,2R)-2-methylcyclohexyl]amino]propanoic acid

C12H21NO3 — CID 67593829

IUPAC(2S)-2-[acetyl-[(1S,2R)-2-methylcyclohexyl]amino]propanoic acid
SMILESCC(=O)N([C@@H](C)C(=O)O)[C@H]1CCCC[C@H]1C
InChIInChI=1S/C12H21NO3/c1-8-6-4-5-7-11(8)13(10(3)14)9(2)12(15)16/h8-9,11H,4-7H2,1-3H3,(H,15,16)/t8-,9+,11+/m1/s1
InChIKeyJCCOFKVXNLSDEC-YWVKMMECSA-N
MW227.30 g/mol
LogP1.89
Rot. Bonds3

About (2S)-2-[acetyl-[(1S,2R)-2-methylcyclohexyl]amino]propanoic acid

(2S)-2-[acetyl-[(1S,2R)-2-methylcyclohexyl]amino]propanoic acid (PubChem CID 67593829) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (2S)-2-[acetyl-[(1S,2R)-2-methylcyclohexyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl-[(1S,2R)-2-methylcyclohexyl]amino]propanoic acid
PubChem CID67593829
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(2S)-2-[acetyl-[(1S,2R)-2-methylcyclohexyl]amino]propanoic acid
SMILESCC(=O)N([C@@H](C)C(=O)O)[C@H]1CCCC[C@H]1C
InChIInChI=1S/C12H21NO3/c1-8-6-4-5-7-11(8)13(10(3)14)9(2)12(15)16/h8-9,11H,4-7H2,1-3H3,(H,15,16)/t8-,9+,11+/m1/s1
InChIKeyJCCOFKVXNLSDEC-YWVKMMECSA-N
XLogP1.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl-[(1S,2R)-2-methylcyclohexyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[acetyl-[(1S,2R)-2-methylcyclohexyl]amino]propanoic acid (CID 67593829) is (2S)-2-[acetyl-[(1S,2R)-2-methylcyclohexyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[acetyl-[(1S,2R)-2-methylcyclohexyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[acetyl-[(1S,2R)-2-methylcyclohexyl]amino]propanoic acid is CC(=O)N([C@@H](C)C(=O)O)[C@H]1CCCC[C@H]1C.
What is the InChIKey of (2S)-2-[acetyl-[(1S,2R)-2-methylcyclohexyl]amino]propanoic acid?
The InChIKey is JCCOFKVXNLSDEC-YWVKMMECSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8-6-4-5-7-11(8)13(10(3)14)9(2)12(15)16/h8-9,11H,4-7H2,1-3H3,(H,15,16)/t8-,9+,11+/m1/s1.
What are the key properties of (2S)-2-[acetyl-[(1S,2R)-2-methylcyclohexyl]amino]propanoic acid?
(2S)-2-[acetyl-[(1S,2R)-2-methylcyclohexyl]amino]propanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl-[(1S,2R)-2-methylcyclohexyl]amino]propanoic acid is sourced from PubChem (CID 67593829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).