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

C23H29N5O3 — CID 118138444

IUPAC(2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N\Cc1ccccc1N1CCCCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C23H29N5O3/c24-19(22(30)31)14-16-8-10-17(11-9-16)21(29)27-23(25)26-15-18-6-2-3-7-20(18)28-12-4-1-5-13-28/h2-3,6-11,19H,1,4-5,12-15,24H2,(H,30,31)(H3,25,26,27,29)/t19-/m0/s1
InChIKeyKQMUFNSTXVNAMH-IBGZPJMESA-N
MW423.52 g/mol
LogP1.88
Rot. Bonds7

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

(2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138444) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
PubChem CID118138444
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name(2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N\Cc1ccccc1N1CCCCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C23H29N5O3/c24-19(22(30)31)14-16-8-10-17(11-9-16)21(29)27-23(25)26-15-18-6-2-3-7-20(18)28-12-4-1-5-13-28/h2-3,6-11,19H,1,4-5,12-15,24H2,(H,30,31)(H3,25,26,27,29)/t19-/m0/s1
InChIKeyKQMUFNSTXVNAMH-IBGZPJMESA-N
XLogP1.88
TPSA134.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.88
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'-[(2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138444) is (2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is N/C(=N\Cc1ccccc1N1CCCCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is KQMUFNSTXVNAMH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29N5O3/c24-19(22(30)31)14-16-8-10-17(11-9-16)21(29)27-23(25)26-15-18-6-2-3-7-20(18)28-12-4-1-5-13-28/h2-3,6-11,19H,1,4-5,12-15,24H2,(H,30,31)(H3,25,26,27,29)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 423.52 g/mol, XLogP of 1.88, 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'-[(2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).