3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid

C14H18N4O4 — CID 10357795

IUPAC3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCCC(=O)NCCC(=O)O)cc1
InChIInChI=1S/C14H18N4O4/c15-13(16)9-1-3-10(4-2-9)14(22)18-7-5-11(19)17-8-6-12(20)21/h1-4H,5-8H2,(H3,15,16)(H,17,19)(H,18,22)(H,20,21)
InChIKeyPSXRAIKTGAVAKG-UHFFFAOYSA-N
MW306.32 g/mol
LogP-0.32
Rot. Bonds8

About 3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid

3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid (PubChem CID 10357795) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid
PubChem CID10357795
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCCC(=O)NCCC(=O)O)cc1
InChIInChI=1S/C14H18N4O4/c15-13(16)9-1-3-10(4-2-9)14(22)18-7-5-11(19)17-8-6-12(20)21/h1-4H,5-8H2,(H3,15,16)(H,17,19)(H,18,22)(H,20,21)
InChIKeyPSXRAIKTGAVAKG-UHFFFAOYSA-N
XLogP-0.32
TPSA145.37 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 5-0.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

Betamipron
CID 71651
{4-[2-(4-Carbamimidoyl-benzoylamino)-acetyl]-2-oxo-piperazin-1-yl}-acetic acid
CID 10498794
{(S)-4-[2-(4-Carbamimidoyl-benzoylamino)-acetyl]-3-carbamoylmethyl-2-oxo-piperazin-1-yl}-acetic acid
CID 10549931
2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid
CID 10693378
(R)-7-(4-Carbamimidoyl-benzoylamino)-3-(3-methyl-butyrylamino)-heptanoic acid
CID 44376533
6-[[4-(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic Acid
CID 5159834
Sdz gpi 562
CID 9908440
{1-[3-(4-Carbamimidoyl-2-fluoro-benzoylamino)-2,2-dimethyl-butyryl]-piperidin-4-yl}-acetic acid
CID 10530357
{1-[3-(4-Carbamimidoyl-benzoylamino)-2,2-dimethyl-hexanoyl]-piperidin-4-yl}-acetic acid
CID 10626357
{1-[3-(4-Carbamimidoyl-benzoylamino)-2,2-dimethyl-butyryl]-piperidin-4-yl}-acetic acid
CID 10744439
N-(N-4-amidinobenzoyl-beta-n-butyl-alpha,alpha-dimethyl-beta-alanyl)-4-piperidineacetic acid
CID 10745412
{1-[3-(4-Carbamimidoyl-benzoylamino)-2,2,5-trimethyl-hexanoyl]-piperidin-4-yl}-acetic acid
CID 10745414

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid?
The IUPAC name of 3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid (CID 10357795) is 3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid?
The canonical SMILES for 3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid is [H]/N=C(\N)c1ccc(C(=O)NCCC(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid?
The InChIKey is PSXRAIKTGAVAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c15-13(16)9-1-3-10(4-2-9)14(22)18-7-5-11(19)17-8-6-12(20)21/h1-4H,5-8H2,(H3,15,16)(H,17,19)(H,18,22)(H,20,21).
What are the key properties of 3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid?
3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid has a molecular weight of 306.32 g/mol, XLogP of -0.32, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid is sourced from PubChem (CID 10357795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).