(3R)-3-[[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]amino]butanoic acid

C13H23NO4 — CID 98851450

IUPAC(3R)-3-[[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]amino]butanoic acid
SMILESC[C@H](CC(=O)O)NC(=O)CO[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C13H23NO4/c1-9-5-3-4-6-11(9)18-8-12(15)14-10(2)7-13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t9-,10+,11-/m0/s1
InChIKeyPPOZGLSPRPWAQB-AXFHLTTASA-N
MW257.33 g/mol
LogP1.56
Rot. Bonds6

About (3R)-3-[[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]amino]butanoic acid

(3R)-3-[[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]amino]butanoic acid (PubChem CID 98851450) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (3R)-3-[[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]amino]butanoic acid
PubChem CID98851450
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(3R)-3-[[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]amino]butanoic acid
SMILESC[C@H](CC(=O)O)NC(=O)CO[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C13H23NO4/c1-9-5-3-4-6-11(9)18-8-12(15)14-10(2)7-13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t9-,10+,11-/m0/s1
InChIKeyPPOZGLSPRPWAQB-AXFHLTTASA-N
XLogP1.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-3-[[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[(1R,2R)-2-methylcyclohexyl]oxyacetyl]amino]propanoic acid
CID 124689400
(2R)-2-[[2-[(1R,2S)-2-methylcyclohexyl]oxyacetyl]amino]propanoic acid
CID 124693399
3-methyl-2-[[2-(2-methylcyclohexyl)oxyacetyl]amino]pentanoic acid
CID 119212218
N-[(2S)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]-2-[(1R,2R)-2-methylcyclohexyl]oxyacetamide
CID 95971888
2-methyl-3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-3-phenylpropanoic acid
CID 119219183
5-[[2-(2-methylcyclohexyl)oxyacetyl]amino]pentanoic acid
CID 119235360
2-[1-[[2-(2-methylcyclohexyl)oxyacetyl]amino]cyclobutyl]acetic acid
CID 119218188
2-[butan-2-yl-[2-(2-methylcyclohexyl)oxyacetyl]amino]acetic acid
CID 119954564
2-(2-aminocycloheptyl)oxy-N-(1-methoxypropan-2-yl)acetamide
CID 113395244
1-(2-methylcyclohexyl)oxybutan-2-one
CID 62040617
(3R)-3-(cyclohexanecarbonylamino)butanoic acid
CID 51885508
2-(2-methylcyclohexyl)oxy-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]acetamide
CID 86971032

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]amino]butanoic acid?
The IUPAC name of (3R)-3-[[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]amino]butanoic acid (CID 98851450) is (3R)-3-[[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]amino]butanoic acid.
What is the SMILES notation for (3R)-3-[[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]amino]butanoic acid?
The canonical SMILES for (3R)-3-[[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]amino]butanoic acid is C[C@H](CC(=O)O)NC(=O)CO[C@H]1CCCC[C@@H]1C.
What is the InChIKey of (3R)-3-[[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]amino]butanoic acid?
The InChIKey is PPOZGLSPRPWAQB-AXFHLTTASA-N. The full InChI is InChI=1S/C13H23NO4/c1-9-5-3-4-6-11(9)18-8-12(15)14-10(2)7-13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t9-,10+,11-/m0/s1.
What are the key properties of (3R)-3-[[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]amino]butanoic acid?
(3R)-3-[[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]amino]butanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]amino]butanoic acid is sourced from PubChem (CID 98851450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).