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

C24H31N5O3 — CID 118138559

IUPAC(2S)-2-amino-3-[4-[[N'-[[2-(3-methylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESCC1CCCN(c2ccccc2C/N=C(\N)NC(=O)c2ccc(C[C@H](N)C(=O)O)cc2)C1
InChIInChI=1S/C24H31N5O3/c1-16-5-4-12-29(15-16)21-7-3-2-6-19(21)14-27-24(26)28-22(30)18-10-8-17(9-11-18)13-20(25)23(31)32/h2-3,6-11,16,20H,4-5,12-15,25H2,1H3,(H,31,32)(H3,26,27,28,30)/t16?,20-/m0/s1
InChIKeyKNCSKDAOWPOUFL-FZCLLLDFSA-N
MW437.54 g/mol
LogP2.12
Rot. Bonds7

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

(2S)-2-amino-3-[4-[[N'-[[2-(3-methylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138559) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[N'-[[2-(3-methylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[N'-[[2-(3-methylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
PubChem CID118138559
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name(2S)-2-amino-3-[4-[[N'-[[2-(3-methylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESCC1CCCN(c2ccccc2C/N=C(\N)NC(=O)c2ccc(C[C@H](N)C(=O)O)cc2)C1
InChIInChI=1S/C24H31N5O3/c1-16-5-4-12-29(15-16)21-7-3-2-6-19(21)14-27-24(26)28-22(30)18-10-8-17(9-11-18)13-20(25)23(31)32/h2-3,6-11,16,20H,4-5,12-15,25H2,1H3,(H,31,32)(H3,26,27,28,30)/t16?,20-/m0/s1
InChIKeyKNCSKDAOWPOUFL-FZCLLLDFSA-N
XLogP2.12
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 ≤ 52.12
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-(3-methylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-(3-methylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138559) is (2S)-2-amino-3-[4-[[N'-[[2-(3-methylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[[2-(3-methylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[[2-(3-methylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is CC1CCCN(c2ccccc2C/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'-[[2-(3-methylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is KNCSKDAOWPOUFL-FZCLLLDFSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-16-5-4-12-29(15-16)21-7-3-2-6-19(21)14-27-24(26)28-22(30)18-10-8-17(9-11-18)13-20(25)23(31)32/h2-3,6-11,16,20H,4-5,12-15,25H2,1H3,(H,31,32)(H3,26,27,28,30)/t16?,20-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[N'-[[2-(3-methylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[N'-[[2-(3-methylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 437.54 g/mol, XLogP of 2.12, 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-(3-methylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).