(2R)-2-[[2-(4-methylcyclohexylidene)acetyl]amino]propanoic acid

C12H19NO3 — CID 103791135

IUPAC(2R)-2-[[2-(4-methylcyclohexylidene)acetyl]amino]propanoic acid
SMILESCC1CCC(=CC(=O)N[C@H](C)C(=O)O)CC1
InChIInChI=1S/C12H19NO3/c1-8-3-5-10(6-4-8)7-11(14)13-9(2)12(15)16/h7-9H,3-6H2,1-2H3,(H,13,14)(H,15,16)/b10-7-/t8?,9-/m1/s1
InChIKeyKGMXQIYPJZOKOP-DSCSONDFSA-N
MW225.29 g/mol
LogP1.71
Rot. Bonds3

About (2R)-2-[[2-(4-methylcyclohexylidene)acetyl]amino]propanoic acid

(2R)-2-[[2-(4-methylcyclohexylidene)acetyl]amino]propanoic acid (PubChem CID 103791135) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (2R)-2-[[2-(4-methylcyclohexylidene)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(4-methylcyclohexylidene)acetyl]amino]propanoic acid
PubChem CID103791135
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(2R)-2-[[2-(4-methylcyclohexylidene)acetyl]amino]propanoic acid
SMILESCC1CCC(=CC(=O)N[C@H](C)C(=O)O)CC1
InChIInChI=1S/C12H19NO3/c1-8-3-5-10(6-4-8)7-11(14)13-9(2)12(15)16/h7-9H,3-6H2,1-2H3,(H,13,14)(H,15,16)/b10-7-/t8?,9-/m1/s1
InChIKeyKGMXQIYPJZOKOP-DSCSONDFSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylcyclohexylidene)acetic acid
CID 4169398
2-(4-methylcycloheptylidene)acetic acid
CID 77055377
(2E)-2-(4-methylcycloheptylidene)acetic acid
CID 65081122
(2S)-2-[(4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 942904
2-(4-methylcyclohexylidene)acetamide
CID 67989548
2-[(4-methylcyclohexyl)amino]propanoic acid
CID 23221764
(2S)-2-(3-deuterioprop-2-enoylamino)propanoic acid
CID 139775909
2-[[(E)-3-(cyclopenten-1-yl)prop-2-enoyl]amino]propanoic acid
CID 115731165
2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propanoic acid
CID 62552009
2-[(1-hydroxy-4-methylcyclohexyl)methylamino]propanoic acid
CID 65116400
(2S)-2-(3-fluoroprop-2-enoylamino)propanoic acid
CID 54215539
2-[(4-methylpiperidin-1-yl)amino]propanoic acid
CID 166794426

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-methylcyclohexylidene)acetyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-(4-methylcyclohexylidene)acetyl]amino]propanoic acid (CID 103791135) is (2R)-2-[[2-(4-methylcyclohexylidene)acetyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-(4-methylcyclohexylidene)acetyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-(4-methylcyclohexylidene)acetyl]amino]propanoic acid is CC1CCC(=CC(=O)N[C@H](C)C(=O)O)CC1.
What is the InChIKey of (2R)-2-[[2-(4-methylcyclohexylidene)acetyl]amino]propanoic acid?
The InChIKey is KGMXQIYPJZOKOP-DSCSONDFSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8-3-5-10(6-4-8)7-11(14)13-9(2)12(15)16/h7-9H,3-6H2,1-2H3,(H,13,14)(H,15,16)/b10-7-/t8?,9-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-methylcyclohexylidene)acetyl]amino]propanoic acid?
(2R)-2-[[2-(4-methylcyclohexylidene)acetyl]amino]propanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-methylcyclohexylidene)acetyl]amino]propanoic acid is sourced from PubChem (CID 103791135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).