(2S)-2-[(4-ethylcyclohexyl)carbamoylamino]-3-hydroxypropanoic acid

C12H22N2O4 — CID 54955301

IUPAC(2S)-2-[(4-ethylcyclohexyl)carbamoylamino]-3-hydroxypropanoic acid
SMILESCCC1CCC(NC(=O)N[C@@H](CO)C(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-2-8-3-5-9(6-4-8)13-12(18)14-10(7-15)11(16)17/h8-10,15H,2-7H2,1H3,(H,16,17)(H2,13,14,18)/t8?,9?,10-/m0/s1
InChIKeyOREKVHZJCLXVRH-RTBKNWGFSA-N
MW258.32 g/mol
LogP0.70
Rot. Bonds5

About (2S)-2-[(4-ethylcyclohexyl)carbamoylamino]-3-hydroxypropanoic acid

(2S)-2-[(4-ethylcyclohexyl)carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 54955301) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-2-[(4-ethylcyclohexyl)carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethylcyclohexyl)carbamoylamino]-3-hydroxypropanoic acid
PubChem CID54955301
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(2S)-2-[(4-ethylcyclohexyl)carbamoylamino]-3-hydroxypropanoic acid
SMILESCCC1CCC(NC(=O)N[C@@H](CO)C(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-2-8-3-5-9(6-4-8)13-12(18)14-10(7-15)11(16)17/h8-10,15H,2-7H2,1H3,(H,16,17)(H2,13,14,18)/t8?,9?,10-/m0/s1
InChIKeyOREKVHZJCLXVRH-RTBKNWGFSA-N
XLogP0.70
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-ethylcyclohexyl)carbamoylamino]pentanoic acid
CID 107566467
2-[(4-ethylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61468068
(2S)-3-hydroxy-2-[(3-methylcyclopentyl)carbamoylamino]propanoic acid
CID 104937677
(2R)-3-hydroxy-2-(oxan-4-ylcarbamoylamino)propanoic acid
CID 80756963
2-[(4-ethylcyclohexyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61468066
(2R)-2-(cyclopropylcarbamoylamino)pentanoic acid
CID 107564781
3-[(4-ethylcyclohexyl)carbamoylamino]butanoic acid
CID 54955248
2-[(1,1-dioxothian-4-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 61201461
2-[(4-ethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid
CID 61468155
(2S)-3-hydroxy-2-[(3-methylcyclobutyl)carbamoylamino]propanoic acid
CID 104861581
(2R)-4-methyl-2-[(4-propylcyclohexyl)carbamoylamino]pentanoic acid
CID 78976074
(2R)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 80756492

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethylcyclohexyl)carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(4-ethylcyclohexyl)carbamoylamino]-3-hydroxypropanoic acid (CID 54955301) is (2S)-2-[(4-ethylcyclohexyl)carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(4-ethylcyclohexyl)carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(4-ethylcyclohexyl)carbamoylamino]-3-hydroxypropanoic acid is CCC1CCC(NC(=O)N[C@@H](CO)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[(4-ethylcyclohexyl)carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is OREKVHZJCLXVRH-RTBKNWGFSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-2-8-3-5-9(6-4-8)13-12(18)14-10(7-15)11(16)17/h8-10,15H,2-7H2,1H3,(H,16,17)(H2,13,14,18)/t8?,9?,10-/m0/s1.
What are the key properties of (2S)-2-[(4-ethylcyclohexyl)carbamoylamino]-3-hydroxypropanoic acid?
(2S)-2-[(4-ethylcyclohexyl)carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethylcyclohexyl)carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 54955301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).