2-(heptan-2-ylcarbamoylamino)-3-hydroxybutanoic acid

C12H24N2O4 — CID 54955613

IUPAC2-(heptan-2-ylcarbamoylamino)-3-hydroxybutanoic acid
SMILESCCCCCC(C)NC(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C12H24N2O4/c1-4-5-6-7-8(2)13-12(18)14-10(9(3)15)11(16)17/h8-10,15H,4-7H2,1-3H3,(H,16,17)(H2,13,14,18)
InChIKeySOTWBOSQKOKNCP-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.09
Rot. Bonds8

About 2-(heptan-2-ylcarbamoylamino)-3-hydroxybutanoic acid

2-(heptan-2-ylcarbamoylamino)-3-hydroxybutanoic acid (PubChem CID 54955613) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-(heptan-2-ylcarbamoylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-(heptan-2-ylcarbamoylamino)-3-hydroxybutanoic acid
PubChem CID54955613
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name2-(heptan-2-ylcarbamoylamino)-3-hydroxybutanoic acid
SMILESCCCCCC(C)NC(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C12H24N2O4/c1-4-5-6-7-8(2)13-12(18)14-10(9(3)15)11(16)17/h8-10,15H,4-7H2,1-3H3,(H,16,17)(H2,13,14,18)
InChIKeySOTWBOSQKOKNCP-UHFFFAOYSA-N
XLogP1.09
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid
CID 61479062
(2S)-3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid
CID 61479063
(2S,3R)-2-(butan-2-ylcarbamoylamino)-3-hydroxybutanoic acid
CID 104965693
(2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid
CID 104965712
1-heptan-2-yl-3-propan-2-ylurea
CID 71899821
(2S)-2-[[(2S)-2-aminoheptanoyl]amino]-3-hydroxybutanoic acid
CID 118409733
5-(heptan-2-ylcarbamoylamino)hexanoic acid
CID 82848165
(2S)-2-(hexanoylamino)-3-hydroxybutanoic acid
CID 88714343
methyl (2S)-2-[[(2R)-heptan-2-yl]carbamoylamino]-3-methylbutanoate
CID 2002461
(2S)-3-hydroxy-2-(tetradecanoylamino)butanoic acid
CID 90103155
3-hydroxy-2-(icosanoylamino)butanoic acid
CID 18762052
3-hydroxy-2-(octadecanoylamino)butanoic acid
CID 5033246

Frequently Asked Questions

What is the IUPAC name of 2-(heptan-2-ylcarbamoylamino)-3-hydroxybutanoic acid?
The IUPAC name of 2-(heptan-2-ylcarbamoylamino)-3-hydroxybutanoic acid (CID 54955613) is 2-(heptan-2-ylcarbamoylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for 2-(heptan-2-ylcarbamoylamino)-3-hydroxybutanoic acid?
The canonical SMILES for 2-(heptan-2-ylcarbamoylamino)-3-hydroxybutanoic acid is CCCCCC(C)NC(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-(heptan-2-ylcarbamoylamino)-3-hydroxybutanoic acid?
The InChIKey is SOTWBOSQKOKNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-4-5-6-7-8(2)13-12(18)14-10(9(3)15)11(16)17/h8-10,15H,4-7H2,1-3H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-(heptan-2-ylcarbamoylamino)-3-hydroxybutanoic acid?
2-(heptan-2-ylcarbamoylamino)-3-hydroxybutanoic acid has a molecular weight of 260.33 g/mol, XLogP of 1.09, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(heptan-2-ylcarbamoylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 54955613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).