2-[[2-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]acetyl]amino]acetic acid

C18H23N3O5 — CID 119224615

IUPAC2-[[2-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)Cc1ccc(NC(=O)CCCNC(=O)C2CC2)cc1
InChIInChI=1S/C18H23N3O5/c22-15(2-1-9-19-18(26)13-5-6-13)21-14-7-3-12(4-8-14)10-16(23)20-11-17(24)25/h3-4,7-8,13H,1-2,5-6,9-11H2,(H,19,26)(H,20,23)(H,21,22)(H,24,25)
InChIKeyZWHKWXIKKNWYCT-UHFFFAOYSA-N
MW361.40 g/mol
LogP0.67
Rot. Bonds10

About 2-[[2-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]acetyl]amino]acetic acid

2-[[2-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]acetyl]amino]acetic acid (PubChem CID 119224615) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[[2-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]acetyl]amino]acetic acid
PubChem CID119224615
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name2-[[2-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)Cc1ccc(NC(=O)CCCNC(=O)C2CC2)cc1
InChIInChI=1S/C18H23N3O5/c22-15(2-1-9-19-18(26)13-5-6-13)21-14-7-3-12(4-8-14)10-16(23)20-11-17(24)25/h3-4,7-8,13H,1-2,5-6,9-11H2,(H,19,26)(H,20,23)(H,21,22)(H,24,25)
InChIKeyZWHKWXIKKNWYCT-UHFFFAOYSA-N
XLogP0.67
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.67
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

3-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]propanoic acid
CID 119252599
2-[4-(cyclopropanecarbonylamino)butanoylamino]acetic acid
CID 115596329
2-[[2-[4-(cyclohexanecarbonylamino)phenyl]acetyl]amino]acetic acid
CID 119224306
2-[[2-[4-(cyclooctanecarbonylamino)phenyl]acetyl]amino]acetic acid
CID 120523438
2-[[2-[4-(4-cyclohexylbutanoylamino)phenyl]acetyl]amino]acetic acid
CID 119224601
2-[[2-[4-[3-(cyclopentanecarbonylamino)butanoylamino]phenyl]acetyl]amino]acetic acid
CID 119224629
2-[[2-[4-[(2-cyclohexylacetyl)amino]phenyl]acetyl]amino]acetic acid
CID 119224346
2-[[2-[4-[3-(oxolan-2-yl)propanoylamino]phenyl]acetyl]amino]acetic acid
CID 119224410
N-[4-[4-(4-benzylpiperazin-1-yl)anilino]-4-oxobutyl]cyclopropanecarboxamide
CID 55649863
N-[4-[4-(methylamino)butanoylamino]phenyl]cyclopropanecarboxamide
CID 61251881
2-[[2-[4-[(2-cyclopentyloxyacetyl)amino]phenyl]acetyl]amino]acetic acid
CID 119224317
N-[4-(3-chloroanilino)-4-oxobutyl]cyclopropanecarboxamide
CID 39887824

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]acetyl]amino]acetic acid (CID 119224615) is 2-[[2-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]acetyl]amino]acetic acid is O=C(O)CNC(=O)Cc1ccc(NC(=O)CCCNC(=O)C2CC2)cc1.
What is the InChIKey of 2-[[2-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]acetyl]amino]acetic acid?
The InChIKey is ZWHKWXIKKNWYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c22-15(2-1-9-19-18(26)13-5-6-13)21-14-7-3-12(4-8-14)10-16(23)20-11-17(24)25/h3-4,7-8,13H,1-2,5-6,9-11H2,(H,19,26)(H,20,23)(H,21,22)(H,24,25).
What are the key properties of 2-[[2-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]acetyl]amino]acetic acid?
2-[[2-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]acetyl]amino]acetic acid has a molecular weight of 361.40 g/mol, XLogP of 0.67, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]acetyl]amino]acetic acid is sourced from PubChem (CID 119224615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).