(2S)-2-hydroxy-3-[(1-methylcyclohexanecarbonyl)amino]propanoic acid

C11H19NO4 — CID 107833610

IUPAC(2S)-2-hydroxy-3-[(1-methylcyclohexanecarbonyl)amino]propanoic acid
SMILESCC1(C(=O)NC[C@H](O)C(=O)O)CCCCC1
InChIInChI=1S/C11H19NO4/c1-11(5-3-2-4-6-11)10(16)12-7-8(13)9(14)15/h8,13H,2-7H2,1H3,(H,12,16)(H,14,15)/t8-/m0/s1
InChIKeyNXUFWRDDKYOCKW-QMMMGPOBSA-N
MW229.28 g/mol
LogP0.52
Rot. Bonds4

About (2S)-2-hydroxy-3-[(1-methylcyclohexanecarbonyl)amino]propanoic acid

(2S)-2-hydroxy-3-[(1-methylcyclohexanecarbonyl)amino]propanoic acid (PubChem CID 107833610) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[(1-methylcyclohexanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[(1-methylcyclohexanecarbonyl)amino]propanoic acid
PubChem CID107833610
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(2S)-2-hydroxy-3-[(1-methylcyclohexanecarbonyl)amino]propanoic acid
SMILESCC1(C(=O)NC[C@H](O)C(=O)O)CCCCC1
InChIInChI=1S/C11H19NO4/c1-11(5-3-2-4-6-11)10(16)12-7-8(13)9(14)15/h8,13H,2-7H2,1H3,(H,12,16)(H,14,15)/t8-/m0/s1
InChIKeyNXUFWRDDKYOCKW-QMMMGPOBSA-N
XLogP0.52
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-[(1-aminocyclohexanecarbonyl)amino]-2-hydroxypropanoic acid
CID 107835729
N-(2-hydroxy-3,3-dimethylbutyl)-1-methylcycloheptane-1-carboxamide
CID 110027941
(2S)-2-hydroxy-3-[[1-(2-methylpropyl)cyclopentanecarbonyl]amino]propanoic acid
CID 107833146
2-hydroxy-3-[(2-methylthiolane-2-carbonyl)amino]propanoic acid
CID 81451719
4-methyl-5-[(1-methylcyclopentanecarbonyl)amino]pentanoic acid
CID 82010362
N-(4-bromo-2-methylbutyl)-1-methylcyclohexane-1-carboxamide
CID 106829044
N-(3-amino-2-hydroxy-3-oxopropyl)-3-methylpiperidine-3-carboxamide
CID 106175724
2-methyl-5-[(1-methylcyclohexanecarbonyl)amino]pentanoic acid
CID 106826432
N-[(2R)-2,3-dihydroxypropyl]-1-methylcyclopropane-1-carboxamide
CID 165476452
2-hydroxy-4-[(3-methylpiperidine-3-carbonyl)amino]butanoic acid
CID 114006844
N-(2-iodoethyl)-1-methylcyclohexane-1-carboxamide
CID 106829059
2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid
CID 21354705

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[(1-methylcyclohexanecarbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[(1-methylcyclohexanecarbonyl)amino]propanoic acid (CID 107833610) is (2S)-2-hydroxy-3-[(1-methylcyclohexanecarbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[(1-methylcyclohexanecarbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[(1-methylcyclohexanecarbonyl)amino]propanoic acid is CC1(C(=O)NC[C@H](O)C(=O)O)CCCCC1.
What is the InChIKey of (2S)-2-hydroxy-3-[(1-methylcyclohexanecarbonyl)amino]propanoic acid?
The InChIKey is NXUFWRDDKYOCKW-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO4/c1-11(5-3-2-4-6-11)10(16)12-7-8(13)9(14)15/h8,13H,2-7H2,1H3,(H,12,16)(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[(1-methylcyclohexanecarbonyl)amino]propanoic acid?
(2S)-2-hydroxy-3-[(1-methylcyclohexanecarbonyl)amino]propanoic acid has a molecular weight of 229.28 g/mol, XLogP of 0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[(1-methylcyclohexanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 107833610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).