4-[[2-hydroxypropyl(methyl)carbamoyl]amino]butanoic acid

C9H18N2O4 — CID 62337963

IUPAC4-[[2-hydroxypropyl(methyl)carbamoyl]amino]butanoic acid
SMILESCC(O)CN(C)C(=O)NCCCC(=O)O
InChIInChI=1S/C9H18N2O4/c1-7(12)6-11(2)9(15)10-5-3-4-8(13)14/h7,12H,3-6H2,1-2H3,(H,10,15)(H,13,14)
InChIKeyPPRWMGKAYNUEHS-UHFFFAOYSA-N
MW218.25 g/mol
LogP-0.13
Rot. Bonds6

About 4-[[2-hydroxypropyl(methyl)carbamoyl]amino]butanoic acid

4-[[2-hydroxypropyl(methyl)carbamoyl]amino]butanoic acid (PubChem CID 62337963) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4-[[2-hydroxypropyl(methyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-hydroxypropyl(methyl)carbamoyl]amino]butanoic acid
PubChem CID62337963
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name4-[[2-hydroxypropyl(methyl)carbamoyl]amino]butanoic acid
SMILESCC(O)CN(C)C(=O)NCCCC(=O)O
InChIInChI=1S/C9H18N2O4/c1-7(12)6-11(2)9(15)10-5-3-4-8(13)14/h7,12H,3-6H2,1-2H3,(H,10,15)(H,13,14)
InChIKeyPPRWMGKAYNUEHS-UHFFFAOYSA-N
XLogP-0.13
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.13
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

6-[[2-hydroxypropyl(methyl)carbamoyl]amino]hexanoic acid
CID 62338164
6-[[methyl(2-methylpropyl)carbamoyl]amino]hexanoic acid
CID 61196248
6-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4,4-dimethylhexanoic acid
CID 65287485
6-[[3-hydroxybutyl(methyl)carbamoyl]amino]hexanoic acid
CID 113499758
4-[[methyl(propyl)carbamoyl]amino]butanoic acid
CID 61195680
4-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]butanoic acid
CID 61197489
4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 104553040
4-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]butanoic acid
CID 79379882
4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid
CID 114139559
3-hydroxy-4-[[2-hydroxypropyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
CID 66002629
2-[(4-amino-4-oxobutyl)carbamoyl-methylamino]acetic acid
CID 60862900
4-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 55001169

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxypropyl(methyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[2-hydroxypropyl(methyl)carbamoyl]amino]butanoic acid (CID 62337963) is 4-[[2-hydroxypropyl(methyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-hydroxypropyl(methyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-hydroxypropyl(methyl)carbamoyl]amino]butanoic acid is CC(O)CN(C)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-hydroxypropyl(methyl)carbamoyl]amino]butanoic acid?
The InChIKey is PPRWMGKAYNUEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-7(12)6-11(2)9(15)10-5-3-4-8(13)14/h7,12H,3-6H2,1-2H3,(H,10,15)(H,13,14).
What are the key properties of 4-[[2-hydroxypropyl(methyl)carbamoyl]amino]butanoic acid?
4-[[2-hydroxypropyl(methyl)carbamoyl]amino]butanoic acid has a molecular weight of 218.25 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxypropyl(methyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 62337963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).