(2S)-3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]propanoic acid

C11H20N2O4 — CID 61191702

IUPAC(2S)-3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]propanoic acid
SMILESCC1CCCCC1NC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C11H20N2O4/c1-7-4-2-3-5-8(7)12-11(17)13-9(6-14)10(15)16/h7-9,14H,2-6H2,1H3,(H,15,16)(H2,12,13,17)/t7?,8?,9-/m0/s1
InChIKeyHJFOEFXQNNHAPH-HACHORDNSA-N
MW244.29 g/mol
LogP0.31
Rot. Bonds4

About (2S)-3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]propanoic acid

(2S)-3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]propanoic acid (PubChem CID 61191702) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]propanoic acid
PubChem CID61191702
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name(2S)-3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]propanoic acid
SMILESCC1CCCCC1NC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C11H20N2O4/c1-7-4-2-3-5-8(7)12-11(17)13-9(6-14)10(15)16/h7-9,14H,2-6H2,1H3,(H,15,16)(H2,12,13,17)/t7?,8?,9-/m0/s1
InChIKeyHJFOEFXQNNHAPH-HACHORDNSA-N
XLogP0.31
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]propanoic acid (CID 61191702) is (2S)-3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]propanoic acid is CC1CCCCC1NC(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]propanoic acid?
The InChIKey is HJFOEFXQNNHAPH-HACHORDNSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-7-4-2-3-5-8(7)12-11(17)13-9(6-14)10(15)16/h7-9,14H,2-6H2,1H3,(H,15,16)(H2,12,13,17)/t7?,8?,9-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]propanoic acid?
(2S)-3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]propanoic acid has a molecular weight of 244.29 g/mol, XLogP of 0.31, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 61191702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).