2-amino-3-[4-[[N'-[[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

C22H23ClN6O3 — CID 118138823

IUPAC2-amino-3-[4-[[N'-[[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESCc1ccn(-c2cc(Cl)ccc2C/N=C(\N)NC(=O)c2ccc(CC(N)C(=O)O)cc2)n1
InChIInChI=1S/C22H23ClN6O3/c1-13-8-9-29(28-13)19-11-17(23)7-6-16(19)12-26-22(25)27-20(30)15-4-2-14(3-5-15)10-18(24)21(31)32/h2-9,11,18H,10,12,24H2,1H3,(H,31,32)(H3,25,26,27,30)
InChIKeySGLSBUGKTJLLSB-UHFFFAOYSA-N
MW454.92 g/mol
LogP2.03
Rot. Bonds7

About 2-amino-3-[4-[[N'-[[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

2-amino-3-[4-[[N'-[[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138823) has the molecular formula C22H23ClN6O3 and a molecular weight of 454.92 g/mol. Its IUPAC name is 2-amino-3-[4-[[N'-[[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[[N'-[[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
PubChem CID118138823
Molecular FormulaC22H23ClN6O3
Molecular Weight454.92 g/mol
Exact Mass454.15
IUPAC Name2-amino-3-[4-[[N'-[[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESCc1ccn(-c2cc(Cl)ccc2C/N=C(\N)NC(=O)c2ccc(CC(N)C(=O)O)cc2)n1
InChIInChI=1S/C22H23ClN6O3/c1-13-8-9-29(28-13)19-11-17(23)7-6-16(19)12-26-22(25)27-20(30)15-4-2-14(3-5-15)10-18(24)21(31)32/h2-9,11,18H,10,12,24H2,1H3,(H,31,32)(H3,25,26,27,30)
InChIKeySGLSBUGKTJLLSB-UHFFFAOYSA-N
XLogP2.03
TPSA148.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[[N'-[[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[[N'-[[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138823) is 2-amino-3-[4-[[N'-[[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[[N'-[[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[[N'-[[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is Cc1ccn(-c2cc(Cl)ccc2C/N=C(\N)NC(=O)c2ccc(CC(N)C(=O)O)cc2)n1.
What is the InChIKey of 2-amino-3-[4-[[N'-[[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is SGLSBUGKTJLLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O3/c1-13-8-9-29(28-13)19-11-17(23)7-6-16(19)12-26-22(25)27-20(30)15-4-2-14(3-5-15)10-18(24)21(31)32/h2-9,11,18H,10,12,24H2,1H3,(H,31,32)(H3,25,26,27,30).
What are the key properties of 2-amino-3-[4-[[N'-[[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
2-amino-3-[4-[[N'-[[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 454.92 g/mol, XLogP of 2.03, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[[N'-[[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).