2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid

C10H20N2O4 — CID 66166957

IUPAC2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid
SMILESCC(C)CCCNC(=O)NCC(O)C(=O)O
InChIInChI=1S/C10H20N2O4/c1-7(2)4-3-5-11-10(16)12-6-8(13)9(14)15/h7-8,13H,3-6H2,1-2H3,(H,14,15)(H2,11,12,16)
InChIKeyAUKHWEHOGGESKO-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.17
Rot. Bonds7

About 2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid

2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid (PubChem CID 66166957) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid
PubChem CID66166957
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Name2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid
SMILESCC(C)CCCNC(=O)NCC(O)C(=O)O
InChIInChI=1S/C10H20N2O4/c1-7(2)4-3-5-11-10(16)12-6-8(13)9(14)15/h7-8,13H,3-6H2,1-2H3,(H,14,15)(H2,11,12,16)
InChIKeyAUKHWEHOGGESKO-UHFFFAOYSA-N
XLogP0.17
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.17
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

(2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid
CID 107837964
1-(2-hydroxy-4-methylpentyl)-3-(4-methylpentyl)urea
CID 110910125
1-(4-hydroxy-2-methylpentyl)-3-(4-methylpentyl)urea
CID 111454397
(2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid
CID 106039229
2-hydroxy-3-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid
CID 66165318
(2S)-2-hydroxy-3-(4-methoxybutylcarbamoylamino)propanoic acid
CID 107839392
(2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid
CID 107839386
(2S)-3-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-2-hydroxypropanoic acid
CID 107837851
2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid
CID 106222830
2-hydroxy-3-(3-propoxypropylcarbamoylamino)propanoic acid
CID 82943732
(2S)-2-hydroxy-3-[4-(2-methoxyethoxy)butylcarbamoylamino]propanoic acid
CID 107841009
(2S)-3-[2-(carbamoylamino)ethylcarbamoylamino]-2-hydroxypropanoic acid
CID 107840831

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid?
The IUPAC name of 2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid (CID 66166957) is 2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid is CC(C)CCCNC(=O)NCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid?
The InChIKey is AUKHWEHOGGESKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4/c1-7(2)4-3-5-11-10(16)12-6-8(13)9(14)15/h7-8,13H,3-6H2,1-2H3,(H,14,15)(H2,11,12,16).
What are the key properties of 2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid?
2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid has a molecular weight of 232.28 g/mol, XLogP of 0.17, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid is sourced from PubChem (CID 66166957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).