2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-cyclopropylacetic acid

C12H21N3O4 — CID 62696981

IUPAC2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-cyclopropylacetic acid
SMILESCCCCNC(=O)NC(=O)CNC(C(=O)O)C1CC1
InChIInChI=1S/C12H21N3O4/c1-2-3-6-13-12(19)15-9(16)7-14-10(11(17)18)8-4-5-8/h8,10,14H,2-7H2,1H3,(H,17,18)(H2,13,15,16,19)
InChIKeyWQPQUIVURUEYHG-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.07
Rot. Bonds8

About 2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-cyclopropylacetic acid

2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-cyclopropylacetic acid (PubChem CID 62696981) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-cyclopropylacetic acid
PubChem CID62696981
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-cyclopropylacetic acid
SMILESCCCCNC(=O)NC(=O)CNC(C(=O)O)C1CC1
InChIInChI=1S/C12H21N3O4/c1-2-3-6-13-12(19)15-9(16)7-14-10(11(17)18)8-4-5-8/h8,10,14H,2-7H2,1H3,(H,17,18)(H2,13,15,16,19)
InChIKeyWQPQUIVURUEYHG-UHFFFAOYSA-N
XLogP0.07
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(butylamino)-2-cyclopropylacetic acid
CID 62696417
2-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]-2-cyclopropylacetic acid
CID 62696946
2-cyclopropyl-2-[[2-(ethoxycarbonylamino)-2-oxoethyl]amino]acetic acid
CID 62696389
2-cyclopropyl-2-[[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]amino]acetic acid
CID 55107911
2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-ethylbutanoic acid
CID 79809115
2-cyclopropyl-2-(3-propoxypropylamino)acetic acid
CID 103260755
2-(butanoylamino)-2-cyclopropylacetic acid
CID 62694942
2-cyclopropyl-2-(4-methylpentylcarbamoylamino)acetic acid
CID 63002690
methyl 2-cyclopropyl-2-[[2-oxo-2-(propylamino)ethyl]amino]acetate
CID 103239088
2-cyclopropyl-2-[3-(propan-2-ylamino)propanoylamino]acetic acid
CID 62696024
2-cyclopropyl-2-[4-(methylamino)butanoylamino]acetic acid
CID 62696021
N-butyl-2-[[(1R)-1-cyclohexylethyl]amino]acetamide
CID 81384625

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-cyclopropylacetic acid?
The IUPAC name of 2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-cyclopropylacetic acid (CID 62696981) is 2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-cyclopropylacetic acid.
What is the SMILES notation for 2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-cyclopropylacetic acid?
The canonical SMILES for 2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-cyclopropylacetic acid is CCCCNC(=O)NC(=O)CNC(C(=O)O)C1CC1.
What is the InChIKey of 2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-cyclopropylacetic acid?
The InChIKey is WQPQUIVURUEYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-2-3-6-13-12(19)15-9(16)7-14-10(11(17)18)8-4-5-8/h8,10,14H,2-7H2,1H3,(H,17,18)(H2,13,15,16,19).
What are the key properties of 2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-cyclopropylacetic acid?
2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-cyclopropylacetic acid has a molecular weight of 271.32 g/mol, XLogP of 0.07, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-cyclopropylacetic acid is sourced from PubChem (CID 62696981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).