2-[4-(cyclopropanecarbonylamino)butanoyl-ethylamino]acetic acid

C12H20N2O4 — CID 119206541

IUPAC2-[4-(cyclopropanecarbonylamino)butanoyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CCCNC(=O)C1CC1
InChIInChI=1S/C12H20N2O4/c1-2-14(8-11(16)17)10(15)4-3-7-13-12(18)9-5-6-9/h9H,2-8H2,1H3,(H,13,18)(H,16,17)
InChIKeyLHKMKMYECCSVFQ-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.23
Rot. Bonds8

About 2-[4-(cyclopropanecarbonylamino)butanoyl-ethylamino]acetic acid

2-[4-(cyclopropanecarbonylamino)butanoyl-ethylamino]acetic acid (PubChem CID 119206541) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-[4-(cyclopropanecarbonylamino)butanoyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[4-(cyclopropanecarbonylamino)butanoyl-ethylamino]acetic acid
PubChem CID119206541
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2-[4-(cyclopropanecarbonylamino)butanoyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CCCNC(=O)C1CC1
InChIInChI=1S/C12H20N2O4/c1-2-14(8-11(16)17)10(15)4-3-7-13-12(18)9-5-6-9/h9H,2-8H2,1H3,(H,13,18)(H,16,17)
InChIKeyLHKMKMYECCSVFQ-UHFFFAOYSA-N
XLogP0.23
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(cyclopropanecarbonylamino)butanoyl-(2-methylpropyl)amino]acetic acid
CID 119193420
N-[4-(diethylamino)-4-oxobutyl]piperidine-4-carboxamide
CID 119291998
N-[4-[1-hydroxypropan-2-yl(methyl)amino]-4-oxobutyl]cyclopropanecarboxamide
CID 109388484
4-[3-(diethylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783797
2-[ethyl(hexadecanoyl)amino]acetic acid
CID 86170642
2-[ethyl(pentadecanoyl)amino]acetic acid
CID 139609701
N-[4-(butylamino)-4-oxobutyl]cyclopropanecarboxamide
CID 3067803
2-[4-(cyclopropanecarbonylamino)butanoylamino]acetic acid
CID 115596329
2-[ethyl-[4-(furan-2-carbonylamino)butanoyl]amino]acetic acid
CID 61022719
2-[4-(cyclohexylcarbamoylamino)butanoyl-propylamino]acetic acid
CID 119204747
2-[2-(cyclopropanecarbonylamino)ethylcarbamoyl-(cyclopropylmethyl)amino]acetic acid
CID 103994352
N-[4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobutyl]cyclopropanecarboxamide
CID 86833572

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropanecarbonylamino)butanoyl-ethylamino]acetic acid?
The IUPAC name of 2-[4-(cyclopropanecarbonylamino)butanoyl-ethylamino]acetic acid (CID 119206541) is 2-[4-(cyclopropanecarbonylamino)butanoyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[4-(cyclopropanecarbonylamino)butanoyl-ethylamino]acetic acid?
The canonical SMILES for 2-[4-(cyclopropanecarbonylamino)butanoyl-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)CCCNC(=O)C1CC1.
What is the InChIKey of 2-[4-(cyclopropanecarbonylamino)butanoyl-ethylamino]acetic acid?
The InChIKey is LHKMKMYECCSVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-2-14(8-11(16)17)10(15)4-3-7-13-12(18)9-5-6-9/h9H,2-8H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 2-[4-(cyclopropanecarbonylamino)butanoyl-ethylamino]acetic acid?
2-[4-(cyclopropanecarbonylamino)butanoyl-ethylamino]acetic acid has a molecular weight of 256.30 g/mol, XLogP of 0.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropanecarbonylamino)butanoyl-ethylamino]acetic acid is sourced from PubChem (CID 119206541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).