2-[4-(cyclopropanecarbonylamino)butanoylamino]butanoic acid

C12H20N2O4 — CID 119224160

IUPAC2-[4-(cyclopropanecarbonylamino)butanoylamino]butanoic acid
SMILESCCC(NC(=O)CCCNC(=O)C1CC1)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-2-9(12(17)18)14-10(15)4-3-7-13-11(16)8-5-6-8/h8-9H,2-7H2,1H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyYXMVHZUAPDAKPF-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.27
Rot. Bonds8

About 2-[4-(cyclopropanecarbonylamino)butanoylamino]butanoic acid

2-[4-(cyclopropanecarbonylamino)butanoylamino]butanoic acid (PubChem CID 119224160) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-[4-(cyclopropanecarbonylamino)butanoylamino]butanoic acid.

Molecular Properties

Compound Name2-[4-(cyclopropanecarbonylamino)butanoylamino]butanoic acid
PubChem CID119224160
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2-[4-(cyclopropanecarbonylamino)butanoylamino]butanoic acid
SMILESCCC(NC(=O)CCCNC(=O)C1CC1)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-2-9(12(17)18)14-10(15)4-3-7-13-11(16)8-5-6-8/h8-9H,2-7H2,1H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyYXMVHZUAPDAKPF-UHFFFAOYSA-N
XLogP0.27
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.27
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

(2R)-2-[4-(cyclopropanecarbonylamino)butanoylamino]propanoic acid
CID 119244617
N-[4-(butylamino)-4-oxobutyl]cyclopropanecarboxamide
CID 3067803
2-[4-(methylamino)butanoylamino]butanoic acid
CID 61161586
5-[[4-(1-carboxypropylcarbamoyl)cyclohexyl]methylamino]-5-oxopentanoic acid
CID 90455587
2-[3-(cyclopentanecarbonylamino)propanoylamino]-4-methylpentanoic acid
CID 43170171
2-[4-(cyclopropanecarbonylamino)butanoylamino]acetic acid
CID 115596329
3-[4-(cyclopropanecarbonylamino)butanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119219157
methyl 2-[4-(cyclopropanecarbonylamino)butanoylamino]-2-phenylacetate
CID 60613351
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 79527189
2-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]butanoic acid
CID 119223676
N-[4-[(2-amino-1-cyclopropylethyl)amino]-4-oxobutyl]cyclopropanecarboxamide
CID 119614975
2-[3-(cyclopentanecarbonylamino)propanoylamino]-3-methoxypropanoic acid
CID 81076784

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropanecarbonylamino)butanoylamino]butanoic acid?
The IUPAC name of 2-[4-(cyclopropanecarbonylamino)butanoylamino]butanoic acid (CID 119224160) is 2-[4-(cyclopropanecarbonylamino)butanoylamino]butanoic acid.
What is the SMILES notation for 2-[4-(cyclopropanecarbonylamino)butanoylamino]butanoic acid?
The canonical SMILES for 2-[4-(cyclopropanecarbonylamino)butanoylamino]butanoic acid is CCC(NC(=O)CCCNC(=O)C1CC1)C(=O)O.
What is the InChIKey of 2-[4-(cyclopropanecarbonylamino)butanoylamino]butanoic acid?
The InChIKey is YXMVHZUAPDAKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-2-9(12(17)18)14-10(15)4-3-7-13-11(16)8-5-6-8/h8-9H,2-7H2,1H3,(H,13,16)(H,14,15)(H,17,18).
What are the key properties of 2-[4-(cyclopropanecarbonylamino)butanoylamino]butanoic acid?
2-[4-(cyclopropanecarbonylamino)butanoylamino]butanoic acid has a molecular weight of 256.30 g/mol, XLogP of 0.27, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropanecarbonylamino)butanoylamino]butanoic acid is sourced from PubChem (CID 119224160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).