(2S)-2-amino-3-[4-[[N'-[[2-(6-methoxy-2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

C25H27N5O4 — CID 118138534

IUPAC(2S)-2-amino-3-[4-[[N'-[[2-(6-methoxy-2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESCOc1ccc(-c2ccccc2C/N=C(\N)NC(=O)c2ccc(C[C@H](N)C(=O)O)cc2)c(C)n1
InChIInChI=1S/C25H27N5O4/c1-15-19(11-12-22(29-15)34-2)20-6-4-3-5-18(20)14-28-25(27)30-23(31)17-9-7-16(8-10-17)13-21(26)24(32)33/h3-12,21H,13-14,26H2,1-2H3,(H,32,33)(H3,27,28,30,31)/t21-/m0/s1
InChIKeyJAZPDKZVRKHQML-NRFANRHFSA-N
MW461.52 g/mol
LogP2.26
Rot. Bonds8

About (2S)-2-amino-3-[4-[[N'-[[2-(6-methoxy-2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[[N'-[[2-(6-methoxy-2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138534) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[N'-[[2-(6-methoxy-2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[N'-[[2-(6-methoxy-2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
PubChem CID118138534
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name(2S)-2-amino-3-[4-[[N'-[[2-(6-methoxy-2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESCOc1ccc(-c2ccccc2C/N=C(\N)NC(=O)c2ccc(C[C@H](N)C(=O)O)cc2)c(C)n1
InChIInChI=1S/C25H27N5O4/c1-15-19(11-12-22(29-15)34-2)20-6-4-3-5-18(20)14-28-25(27)30-23(31)17-9-7-16(8-10-17)13-21(26)24(32)33/h3-12,21H,13-14,26H2,1-2H3,(H,32,33)(H3,27,28,30,31)/t21-/m0/s1
InChIKeyJAZPDKZVRKHQML-NRFANRHFSA-N
XLogP2.26
TPSA152.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

2-amino-3-[4-[[N'-[[2-(2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138838
(2S)-2-amino-3-[4-[[N'-[[2-(3-fluorophenyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138482
2-amino-3-[4-[[N'-[(2,3-dichlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138580
(2S)-2-amino-3-[4-[[N'-[[2-(4-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138734
(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-(oxan-4-yloxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138826
(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-(4-methoxyphenoxy)-6-piperidin-1-ylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138687
(2S)-2-amino-3-[4-[[N'-[(5-phenyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138748
(2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-methylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 127047046

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-(6-methoxy-2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-(6-methoxy-2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138534) is (2S)-2-amino-3-[4-[[N'-[[2-(6-methoxy-2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[[2-(6-methoxy-2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[[2-(6-methoxy-2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is COc1ccc(-c2ccccc2C/N=C(\N)NC(=O)c2ccc(C[C@H](N)C(=O)O)cc2)c(C)n1.
What is the InChIKey of (2S)-2-amino-3-[4-[[N'-[[2-(6-methoxy-2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is JAZPDKZVRKHQML-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-15-19(11-12-22(29-15)34-2)20-6-4-3-5-18(20)14-28-25(27)30-23(31)17-9-7-16(8-10-17)13-21(26)24(32)33/h3-12,21H,13-14,26H2,1-2H3,(H,32,33)(H3,27,28,30,31)/t21-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[N'-[[2-(6-methoxy-2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[N'-[[2-(6-methoxy-2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 461.52 g/mol, XLogP of 2.26, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[[N'-[[2-(6-methoxy-2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).