2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid

C19H21N3O4 — CID 54024250

IUPAC2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)N[C@@H](C)Cc2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C19H21N3O4/c1-12(10-13-2-8-16(9-3-13)26-11-17(23)24)22-19(25)15-6-4-14(5-7-15)18(20)21/h2-9,12H,10-11H2,1H3,(H3,20,21)(H,22,25)(H,23,24)/t12-/m0/s1
InChIKeyLBBHPAHYUHZDGQ-LBPRGKRZSA-N
MW355.39 g/mol
LogP1.80
Rot. Bonds8

About 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid

2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid (PubChem CID 54024250) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid
PubChem CID54024250
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)N[C@@H](C)Cc2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C19H21N3O4/c1-12(10-13-2-8-16(9-3-13)26-11-17(23)24)22-19(25)15-6-4-14(5-7-15)18(20)21/h2-9,12H,10-11H2,1H3,(H3,20,21)(H,22,25)(H,23,24)/t12-/m0/s1
InChIKeyLBBHPAHYUHZDGQ-LBPRGKRZSA-N
XLogP1.80
TPSA125.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate
CID 70050016
2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetic acid
CID 10405908
acetic acid;methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate
CID 70047903
2-[4-[(2S)-2-(methylamino)propyl]phenoxy]acetic acid
CID 10236117
ethyl 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-methylbutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid
CID 86754677
2-[4-[(2S)-2-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]propanoyl]phenoxy]acetic acid
CID 67569963
methyl 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetate
CID 10361733
(4-carbamimidoylphenyl) 4-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoate
CID 21130044
4-carbamimidoyl-N-(1-oxo-1,3-diphenylpropan-2-yl)benzamide
CID 174325518
2-[4-[[methyl-[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]phenoxy]acetic acid
CID 120538027
2-[4-(2-amino-3-hydroxypropyl)phenoxy]acetic acid
CID 170892009
2-[4-[(2S)-2-[[4-[N-(acetyloxymethoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid
CID 173300553

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid (CID 54024250) is 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid is [H]/N=C(\N)c1ccc(C(=O)N[C@@H](C)Cc2ccc(OCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid?
The InChIKey is LBBHPAHYUHZDGQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-12(10-13-2-8-16(9-3-13)26-11-17(23)24)22-19(25)15-6-4-14(5-7-15)18(20)21/h2-9,12H,10-11H2,1H3,(H3,20,21)(H,22,25)(H,23,24)/t12-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid?
2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid has a molecular weight of 355.39 g/mol, XLogP of 1.80, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid is sourced from PubChem (CID 54024250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).