[amino-[4-(3-carboxypropanoylamino)phenyl]methylidene]azanium chloride

C11H14ClN3O3 — CID 135479899

IUPAC[amino-[4-(3-carboxypropanoylamino)phenyl]methylidene]azanium chloride
SMILESNC(=[NH2+])c1ccc(NC(=O)CCC(=O)O)cc1.[Cl-]
InChIInChI=1S/C11H13N3O3.ClH/c12-11(13)7-1-3-8(4-2-7)14-9(15)5-6-10(16)17;/h1-4H,5-6H2,(H3,12,13)(H,14,15)(H,16,17);1H
InChIKeyLCGYSICNTXOCAI-UHFFFAOYSA-N
MW271.70 g/mol
LogP-4.04
Rot. Bonds5

About [amino-[4-(3-carboxypropanoylamino)phenyl]methylidene]azanium chloride

[amino-[4-(3-carboxypropanoylamino)phenyl]methylidene]azanium chloride (PubChem CID 135479899) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is [amino-[4-(3-carboxypropanoylamino)phenyl]methylidene]azanium chloride.

Molecular Properties

Compound Name[amino-[4-(3-carboxypropanoylamino)phenyl]methylidene]azanium chloride
PubChem CID135479899
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Name[amino-[4-(3-carboxypropanoylamino)phenyl]methylidene]azanium chloride
SMILESNC(=[NH2+])c1ccc(NC(=O)CCC(=O)O)cc1.[Cl-]
InChIInChI=1S/C11H13N3O3.ClH/c12-11(13)7-1-3-8(4-2-7)14-9(15)5-6-10(16)17;/h1-4H,5-6H2,(H3,12,13)(H,14,15)(H,16,17);1H
InChIKeyLCGYSICNTXOCAI-UHFFFAOYSA-N
XLogP-4.04
TPSA118.01 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 5-4.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid
CID 18877617
4-(4-bromoanilino)-4-oxobutanoic acid
CID 2828913
4-(4-anilinoanilino)-4-oxobutanoic acid
CID 3582838
4-(4-tert-butylanilino)-4-oxobutanoic acid
CID 670635
4-[(4-oxo-4-phenylbutanoyl)amino]benzamide
CID 9441934
4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid
CID 110442715
4-[4-[2-(4-methoxyanilino)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid
CID 19059206
4-oxo-4-[4-(1,3-thiazol-2-ylcarbamoyl)anilino]butanoic acid
CID 774064
4-[4-(diethylamino)anilino]-4-oxobutanoic acid
CID 722023
[amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride
CID 135404278
4-(4-carbamothioyl-3-chloroanilino)-4-oxobutanoic acid
CID 54198447
4-[4-[(2-hydroxybenzoyl)carbamoyl]anilino]-4-oxobutanoic acid
CID 71595352

Frequently Asked Questions

What is the IUPAC name of [amino-[4-(3-carboxypropanoylamino)phenyl]methylidene]azanium chloride?
The IUPAC name of [amino-[4-(3-carboxypropanoylamino)phenyl]methylidene]azanium chloride (CID 135479899) is [amino-[4-(3-carboxypropanoylamino)phenyl]methylidene]azanium chloride.
What is the SMILES notation for [amino-[4-(3-carboxypropanoylamino)phenyl]methylidene]azanium chloride?
The canonical SMILES for [amino-[4-(3-carboxypropanoylamino)phenyl]methylidene]azanium chloride is NC(=[NH2+])c1ccc(NC(=O)CCC(=O)O)cc1.[Cl-].
What is the InChIKey of [amino-[4-(3-carboxypropanoylamino)phenyl]methylidene]azanium chloride?
The InChIKey is LCGYSICNTXOCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3.ClH/c12-11(13)7-1-3-8(4-2-7)14-9(15)5-6-10(16)17;/h1-4H,5-6H2,(H3,12,13)(H,14,15)(H,16,17);1H.
What are the key properties of [amino-[4-(3-carboxypropanoylamino)phenyl]methylidene]azanium chloride?
[amino-[4-(3-carboxypropanoylamino)phenyl]methylidene]azanium chloride has a molecular weight of 271.70 g/mol, XLogP of -4.04, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-(3-carboxypropanoylamino)phenyl]methylidene]azanium chloride is sourced from PubChem (CID 135479899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).