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

C22H27N5O3 — CID 118138453

IUPAC(2S)-2-amino-3-[4-[[N'-[(2-pyrrolidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N\Cc1ccccc1N1CCCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C22H27N5O3/c23-18(21(29)30)13-15-7-9-16(10-8-15)20(28)26-22(24)25-14-17-5-1-2-6-19(17)27-11-3-4-12-27/h1-2,5-10,18H,3-4,11-14,23H2,(H,29,30)(H3,24,25,26,28)/t18-/m0/s1
InChIKeyDWFWDBBTKGFMOZ-SFHVURJKSA-N
MW409.49 g/mol
LogP1.49
Rot. Bonds7

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

(2S)-2-amino-3-[4-[[N'-[(2-pyrrolidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138453) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[N'-[(2-pyrrolidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[N'-[(2-pyrrolidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
PubChem CID118138453
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name(2S)-2-amino-3-[4-[[N'-[(2-pyrrolidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N\Cc1ccccc1N1CCCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C22H27N5O3/c23-18(21(29)30)13-15-7-9-16(10-8-15)20(28)26-22(24)25-14-17-5-1-2-6-19(17)27-11-3-4-12-27/h1-2,5-10,18H,3-4,11-14,23H2,(H,29,30)(H3,24,25,26,28)/t18-/m0/s1
InChIKeyDWFWDBBTKGFMOZ-SFHVURJKSA-N
XLogP1.49
TPSA134.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.49
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-pyrrolidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[N'-[(2-pyrrolidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138453) is (2S)-2-amino-3-[4-[[N'-[(2-pyrrolidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[(2-pyrrolidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[(2-pyrrolidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is N/C(=N\Cc1ccccc1N1CCCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[[N'-[(2-pyrrolidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is DWFWDBBTKGFMOZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N5O3/c23-18(21(29)30)13-15-7-9-16(10-8-15)20(28)26-22(24)25-14-17-5-1-2-6-19(17)27-11-3-4-12-27/h1-2,5-10,18H,3-4,11-14,23H2,(H,29,30)(H3,24,25,26,28)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[N'-[(2-pyrrolidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[N'-[(2-pyrrolidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 409.49 g/mol, XLogP of 1.49, 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-pyrrolidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).