(2S)-2-amino-3-[4-[[N'-[(5-methyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

C24H31N5O3 — CID 118138658

IUPAC(2S)-2-amino-3-[4-[[N'-[(5-methyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESCc1ccc(N2CCCCC2)c(C/N=C(\N)NC(=O)c2ccc(C[C@H](N)C(=O)O)cc2)c1
InChIInChI=1S/C24H31N5O3/c1-16-5-10-21(29-11-3-2-4-12-29)19(13-16)15-27-24(26)28-22(30)18-8-6-17(7-9-18)14-20(25)23(31)32/h5-10,13,20H,2-4,11-12,14-15,25H2,1H3,(H,31,32)(H3,26,27,28,30)/t20-/m0/s1
InChIKeyOEUXNMYCXOTKEJ-FQEVSTJZSA-N
MW437.54 g/mol
LogP2.18
Rot. Bonds7

About (2S)-2-amino-3-[4-[[N'-[(5-methyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[[N'-[(5-methyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138658) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[N'-[(5-methyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[N'-[(5-methyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
PubChem CID118138658
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name(2S)-2-amino-3-[4-[[N'-[(5-methyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESCc1ccc(N2CCCCC2)c(C/N=C(\N)NC(=O)c2ccc(C[C@H](N)C(=O)O)cc2)c1
InChIInChI=1S/C24H31N5O3/c1-16-5-10-21(29-11-3-2-4-12-29)19(13-16)15-27-24(26)28-22(30)18-8-6-17(7-9-18)14-20(25)23(31)32/h5-10,13,20H,2-4,11-12,14-15,25H2,1H3,(H,31,32)(H3,26,27,28,30)/t20-/m0/s1
InChIKeyOEUXNMYCXOTKEJ-FQEVSTJZSA-N
XLogP2.18
TPSA134.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.18
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[N'-[(5-methyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[N'-[(5-methyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138658) is (2S)-2-amino-3-[4-[[N'-[(5-methyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[(5-methyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[(5-methyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is Cc1ccc(N2CCCCC2)c(C/N=C(\N)NC(=O)c2ccc(C[C@H](N)C(=O)O)cc2)c1.
What is the InChIKey of (2S)-2-amino-3-[4-[[N'-[(5-methyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is OEUXNMYCXOTKEJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-16-5-10-21(29-11-3-2-4-12-29)19(13-16)15-27-24(26)28-22(30)18-8-6-17(7-9-18)14-20(25)23(31)32/h5-10,13,20H,2-4,11-12,14-15,25H2,1H3,(H,31,32)(H3,26,27,28,30)/t20-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[N'-[(5-methyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[N'-[(5-methyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 437.54 g/mol, XLogP of 2.18, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[[N'-[(5-methyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).