2-[[4-[[(N'-methylcarbamimidoyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid

C19H22N4O3 — CID 100925677

IUPAC2-[[4-[[(N'-methylcarbamimidoyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESC/N=C(\N)NCc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H22N4O3/c1-21-19(20)22-12-14-7-9-15(10-8-14)17(24)23-16(18(25)26)11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H,23,24)(H,25,26)(H3,20,21,22)
InChIKeyAYTFNEVTQDKNNZ-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.15
Rot. Bonds7

About 2-[[4-[[(N'-methylcarbamimidoyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid

2-[[4-[[(N'-methylcarbamimidoyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 100925677) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[[4-[[(N'-methylcarbamimidoyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[[(N'-methylcarbamimidoyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID100925677
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name2-[[4-[[(N'-methylcarbamimidoyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESC/N=C(\N)NCc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H22N4O3/c1-21-19(20)22-12-14-7-9-15(10-8-14)17(24)23-16(18(25)26)11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H,23,24)(H,25,26)(H3,20,21,22)
InChIKeyAYTFNEVTQDKNNZ-UHFFFAOYSA-N
XLogP1.15
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 9267690
(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 72545523
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119165638
(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 91827493
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 174670536
2-[(4-tert-butylbenzoyl)amino]-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid
CID 154072458
2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
CID 54792366
N-[1-[(4-chlorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 43010106

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(N'-methylcarbamimidoyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-[[(N'-methylcarbamimidoyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid (CID 100925677) is 2-[[4-[[(N'-methylcarbamimidoyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-[[(N'-methylcarbamimidoyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-[[(N'-methylcarbamimidoyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid is C/N=C(\N)NCc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[[(N'-methylcarbamimidoyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is AYTFNEVTQDKNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-21-19(20)22-12-14-7-9-15(10-8-14)17(24)23-16(18(25)26)11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H,23,24)(H,25,26)(H3,20,21,22).
What are the key properties of 2-[[4-[[(N'-methylcarbamimidoyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid?
2-[[4-[[(N'-methylcarbamimidoyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 354.41 g/mol, XLogP of 1.15, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(N'-methylcarbamimidoyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 100925677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).