2-amino-3-[4-[[N'-[[2-(2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

C24H25N5O3 — CID 118138838

IUPAC2-amino-3-[4-[[N'-[[2-(2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESCc1ncccc1-c1ccccc1C/N=C(\N)NC(=O)c1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C24H25N5O3/c1-15-19(7-4-12-27-15)20-6-3-2-5-18(20)14-28-24(26)29-22(30)17-10-8-16(9-11-17)13-21(25)23(31)32/h2-12,21H,13-14,25H2,1H3,(H,31,32)(H3,26,28,29,30)
InChIKeyYYWUBZQCBUIKIZ-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.26
Rot. Bonds7

About 2-amino-3-[4-[[N'-[[2-(2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

2-amino-3-[4-[[N'-[[2-(2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138838) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-amino-3-[4-[[N'-[[2-(2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[[N'-[[2-(2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
PubChem CID118138838
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name2-amino-3-[4-[[N'-[[2-(2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESCc1ncccc1-c1ccccc1C/N=C(\N)NC(=O)c1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C24H25N5O3/c1-15-19(7-4-12-27-15)20-6-3-2-5-18(20)14-28-24(26)29-22(30)17-10-8-16(9-11-17)13-21(25)23(31)32/h2-12,21H,13-14,25H2,1H3,(H,31,32)(H3,26,28,29,30)
InChIKeyYYWUBZQCBUIKIZ-UHFFFAOYSA-N
XLogP2.26
TPSA143.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-amino-3-[4-[[N'-[[2-(6-methoxy-2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138534
(2S)-2-amino-3-[4-[[N'-[[2-(3-fluorophenyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138482
(2S)-2-amino-3-[4-[[N'-[[2-(4-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138734
2-amino-3-[4-[[N'-[(2,3-dichlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138580
(2S)-2-amino-3-[4-[[N'-[(2,5-dimethylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138500
(2S)-2-amino-3-[4-[[N'-[(4-chloro-2-methylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138801
2-amino-3-[4-[[N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138696
(2S)-2-amino-3-[4-[[N'-[[2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138531
(2S)-2-amino-3-[4-[[N'-[[2-(oxan-4-yloxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138826
2-amino-3-[4-[[N'-[[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138823
(2S)-2-amino-3-[4-[[N'-[(5-phenyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138748
2-amino-3-[4-[[N'-[[3-(1,3-thiazol-4-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138581

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[[N'-[[2-(2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[[N'-[[2-(2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138838) is 2-amino-3-[4-[[N'-[[2-(2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[[N'-[[2-(2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[[N'-[[2-(2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is Cc1ncccc1-c1ccccc1C/N=C(\N)NC(=O)c1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[4-[[N'-[[2-(2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is YYWUBZQCBUIKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-15-19(7-4-12-27-15)20-6-3-2-5-18(20)14-28-24(26)29-22(30)17-10-8-16(9-11-17)13-21(25)23(31)32/h2-12,21H,13-14,25H2,1H3,(H,31,32)(H3,26,28,29,30).
What are the key properties of 2-amino-3-[4-[[N'-[[2-(2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
2-amino-3-[4-[[N'-[[2-(2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 431.50 g/mol, XLogP of 2.26, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[[N'-[[2-(2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).