2-[(4-amino-4-oxobutyl)carbamoyl-methylamino]acetic acid

C8H15N3O4 — CID 60862900

IUPAC2-[(4-amino-4-oxobutyl)carbamoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)NCCCC(N)=O
InChIInChI=1S/C8H15N3O4/c1-11(5-7(13)14)8(15)10-4-2-3-6(9)12/h2-5H2,1H3,(H2,9,12)(H,10,15)(H,13,14)
InChIKeyUCKPZWLVRAUPGJ-UHFFFAOYSA-N
MW217.22 g/mol
LogP-1.02
Rot. Bonds6

About 2-[(4-amino-4-oxobutyl)carbamoyl-methylamino]acetic acid

2-[(4-amino-4-oxobutyl)carbamoyl-methylamino]acetic acid (PubChem CID 60862900) has the molecular formula C8H15N3O4 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-[(4-amino-4-oxobutyl)carbamoyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-amino-4-oxobutyl)carbamoyl-methylamino]acetic acid
PubChem CID60862900
Molecular FormulaC8H15N3O4
Molecular Weight217.22 g/mol
Exact Mass217.11
IUPAC Name2-[(4-amino-4-oxobutyl)carbamoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)NCCCC(N)=O
InChIInChI=1S/C8H15N3O4/c1-11(5-7(13)14)8(15)10-4-2-3-6(9)12/h2-5H2,1H3,(H2,9,12)(H,10,15)(H,13,14)
InChIKeyUCKPZWLVRAUPGJ-UHFFFAOYSA-N
XLogP-1.02
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-1.02
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

2-[methyl(pentadecylcarbamoyl)amino]acetic acid
CID 20527934
4-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]butanoic acid
CID 61197489
4-[[methyl(propyl)carbamoyl]amino]butanoic acid
CID 61195680
2-[methyl-[3-(N-methylanilino)propylcarbamoyl]amino]acetic acid
CID 43135762
4-[[2-hydroxypropyl(methyl)carbamoyl]amino]butanoic acid
CID 62337963
2-[(2-amino-2-oxoethyl)-[(3-amino-3-oxopropyl)carbamoyl]amino]acetic acid
CID 107438020
4-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]butanoic acid
CID 79379882
2-[methyl-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]amino]acetic acid
CID 103995654
2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl-methylamino]acetic acid
CID 79400880
2-[(2-amino-2-oxoethyl)-(pentylcarbamoyl)amino]acetic acid
CID 107437318
3-[(5-amino-5-oxopentyl)carbamoyl-ethylamino]propanoic acid
CID 106238668
2-[3-imidazol-1-ylpropylcarbamoyl(methyl)amino]acetic acid
CID 43135799

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-4-oxobutyl)carbamoyl-methylamino]acetic acid?
The IUPAC name of 2-[(4-amino-4-oxobutyl)carbamoyl-methylamino]acetic acid (CID 60862900) is 2-[(4-amino-4-oxobutyl)carbamoyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(4-amino-4-oxobutyl)carbamoyl-methylamino]acetic acid?
The canonical SMILES for 2-[(4-amino-4-oxobutyl)carbamoyl-methylamino]acetic acid is CN(CC(=O)O)C(=O)NCCCC(N)=O.
What is the InChIKey of 2-[(4-amino-4-oxobutyl)carbamoyl-methylamino]acetic acid?
The InChIKey is UCKPZWLVRAUPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O4/c1-11(5-7(13)14)8(15)10-4-2-3-6(9)12/h2-5H2,1H3,(H2,9,12)(H,10,15)(H,13,14).
What are the key properties of 2-[(4-amino-4-oxobutyl)carbamoyl-methylamino]acetic acid?
2-[(4-amino-4-oxobutyl)carbamoyl-methylamino]acetic acid has a molecular weight of 217.22 g/mol, XLogP of -1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-4-oxobutyl)carbamoyl-methylamino]acetic acid is sourced from PubChem (CID 60862900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).