4-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid

C12H22N2O4 — CID 119171039

IUPAC4-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid
SMILESCC(C)CCC(=O)NCC(=O)NCCCC(=O)O
InChIInChI=1S/C12H22N2O4/c1-9(2)5-6-10(15)14-8-11(16)13-7-3-4-12(17)18/h9H,3-8H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyWXAMSIMNLIQBIC-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.52
Rot. Bonds9

About 4-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid

4-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid (PubChem CID 119171039) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid
PubChem CID119171039
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name4-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid
SMILESCC(C)CCC(=O)NCC(=O)NCCCC(=O)O
InChIInChI=1S/C12H22N2O4/c1-9(2)5-6-10(15)14-8-11(16)13-7-3-4-12(17)18/h9H,3-8H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyWXAMSIMNLIQBIC-UHFFFAOYSA-N
XLogP0.52
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-N-[2-(5-methylhexylamino)-2-oxoethyl]propanamide
CID 176567984
4-methyl-N-(6-methylheptyl)pentanamide
CID 129055781
4-[[2-[11-[[2-(3-carboxypropanoylamino)acetyl]amino]undecylamino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 89444985
4-methyl-N-[3-[[3-[[3-[5-[3-[3-[3-(4-methylpentanoylamino)propanoylamino]propanoylamino]propanoylamino]pentylamino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]pentanamide
CID 59046039
4-[3-(propan-2-ylamino)propanoylamino]butanoic acid
CID 61157472
3-(7-methyloctanoylamino)propanoic acid
CID 115729984
5-(4-hydroxypentylamino)-5-oxopentanoic acid
CID 106120356
3-amino-N-[2-(5-methylhexylamino)-2-oxoethyl]propanamide;propan-1-amine
CID 171639588
N-decyl-4-methylpentanamide;N-dodecyl-4-methylpentanamide;N-icosyl-4-methylpentanamide;4-methyl-N-nonylpentanamide;4-methyl-N-octadecylpentanamide;4-methyl-N-pentadecylpentanamide;4-methyl-N-tetradecylpentanamide;4-methyl-N-tridecylpentanamide;4-methyl-N-undecylpentanamide
CID 159335850
N-(4-bromopentyl)-4-methylpentanamide
CID 106131429
2-[[2-[4-(propan-2-ylamino)butanoylamino]acetyl]amino]acetic acid
CID 61160831
6-[(2-acetamidoacetyl)amino]hexanoic acid
CID 24693828

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid (CID 119171039) is 4-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid is CC(C)CCC(=O)NCC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid?
The InChIKey is WXAMSIMNLIQBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-9(2)5-6-10(15)14-8-11(16)13-7-3-4-12(17)18/h9H,3-8H2,1-2H3,(H,13,16)(H,14,15)(H,17,18).
What are the key properties of 4-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid?
4-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.52, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid is sourced from PubChem (CID 119171039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).