(3S)-3-[2-amino-5-(4-amino-2,6-dichlorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid

C22H21Cl2N5O5 — CID 175929943

About (3S)-3-[2-amino-5-(4-amino-2,6-dichlorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid

(3S)-3-[2-amino-5-(4-amino-2,6-dichlorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (PubChem CID 175929943) has the molecular formula C22H21Cl2N5O5 and a molecular weight of 506.35 g/mol. Its IUPAC name is (3S)-3-[2-amino-5-(4-amino-2,6-dichlorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[2-amino-5-(4-amino-2,6-dichlorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
• PubChem CID: 175929943
• Molecular Formula: C22H21Cl2N5O5
• Molecular Weight: 506.35 g/mol
• Exact Mass: 505.09
• IUPAC Name: (3S)-3-[2-amino-5-(4-amino-2,6-dichlorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
• SMILES: Cn1ccc(O)c(NC(=O)N[C@@H](CC(=O)O)c2cc(-c3c(Cl)cc(N)cc3Cl)ccc2N)c1=O
• InChI: InChI=1S/C22H21Cl2N5O5/c1-29-5-4-17(30)20(21(29)33)28-22(34)27-16(9-18(31)32)12-6-10(2-3-15(12)26)19-13(23)7-11(25)8-14(19)24/h2-8,16,30H,9,25-26H2,1H3,(H,31,32)(H2,27,28,34)/t16-/m0/s1
• InChIKey: HOVFSSLERNYEQQ-INIZCTEOSA-N
• XLogP: 3.57
• TPSA: 172.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.35
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-amino-5-(4-amino-2,6-dichlorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?

The IUPAC name of (3S)-3-[2-amino-5-(4-amino-2,6-dichlorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (CID 175929943) is (3S)-3-[2-amino-5-(4-amino-2,6-dichlorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.

What is the SMILES notation for (3S)-3-[2-amino-5-(4-amino-2,6-dichlorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?

The canonical SMILES for (3S)-3-[2-amino-5-(4-amino-2,6-dichlorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is Cn1ccc(O)c(NC(=O)N[C@@H](CC(=O)O)c2cc(-c3c(Cl)cc(N)cc3Cl)ccc2N)c1=O.

What is the InChIKey of (3S)-3-[2-amino-5-(4-amino-2,6-dichlorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?

The InChIKey is HOVFSSLERNYEQQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21Cl2N5O5/c1-29-5-4-17(30)20(21(29)33)28-22(34)27-16(9-18(31)32)12-6-10(2-3-15(12)26)19-13(23)7-11(25)8-14(19)24/h2-8,16,30H,9,25-26H2,1H3,(H,31,32)(H2,27,28,34)/t16-/m0/s1.

What are the key properties of (3S)-3-[2-amino-5-(4-amino-2,6-dichlorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?

(3S)-3-[2-amino-5-(4-amino-2,6-dichlorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid has a molecular weight of 506.35 g/mol, XLogP of 3.57, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-amino-5-(4-amino-2,6-dichlorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 175929943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).