(2S)-3-(acetamidomethylsulfanyl)-2-[(5-naphthalen-2-yl-1-phenylpyrazole-3-carbonyl)amino]propanoic acid

C26H24N4O4S — CID 70338180

IUPAC(2S)-3-(acetamidomethylsulfanyl)-2-[(5-naphthalen-2-yl-1-phenylpyrazole-3-carbonyl)amino]propanoic acid
SMILESCC(=O)NCSC[C@@H](NC(=O)c1cc(-c2ccc3ccccc3c2)n(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C26H24N4O4S/c1-17(31)27-16-35-15-23(26(33)34)28-25(32)22-14-24(30(29-22)21-9-3-2-4-10-21)20-12-11-18-7-5-6-8-19(18)13-20/h2-14,23H,15-16H2,1H3,(H,27,31)(H,28,32)(H,33,34)/t23-/m1/s1
InChIKeyWZYWBKQJRMGSKF-HSZRJFAPSA-N
MW488.57 g/mol
LogP3.70
Rot. Bonds9

About (2S)-3-(acetamidomethylsulfanyl)-2-[(5-naphthalen-2-yl-1-phenylpyrazole-3-carbonyl)amino]propanoic acid

(2S)-3-(acetamidomethylsulfanyl)-2-[(5-naphthalen-2-yl-1-phenylpyrazole-3-carbonyl)amino]propanoic acid (PubChem CID 70338180) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is (2S)-3-(acetamidomethylsulfanyl)-2-[(5-naphthalen-2-yl-1-phenylpyrazole-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(acetamidomethylsulfanyl)-2-[(5-naphthalen-2-yl-1-phenylpyrazole-3-carbonyl)amino]propanoic acid
PubChem CID70338180
Molecular FormulaC26H24N4O4S
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC Name(2S)-3-(acetamidomethylsulfanyl)-2-[(5-naphthalen-2-yl-1-phenylpyrazole-3-carbonyl)amino]propanoic acid
SMILESCC(=O)NCSC[C@@H](NC(=O)c1cc(-c2ccc3ccccc3c2)n(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C26H24N4O4S/c1-17(31)27-16-35-15-23(26(33)34)28-25(32)22-14-24(30(29-22)21-9-3-2-4-10-21)20-12-11-18-7-5-6-8-19(18)13-20/h2-14,23H,15-16H2,1H3,(H,27,31)(H,28,32)(H,33,34)/t23-/m1/s1
InChIKeyWZYWBKQJRMGSKF-HSZRJFAPSA-N
XLogP3.70
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(acetamidomethylsulfanyl)-2-[(5-naphthalen-2-yl-1-phenylpyrazole-3-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(acetamidomethylsulfanyl)-2-[(5-naphthalen-2-yl-1-phenylpyrazole-3-carbonyl)amino]propanoic acid (CID 70338180) is (2S)-3-(acetamidomethylsulfanyl)-2-[(5-naphthalen-2-yl-1-phenylpyrazole-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(acetamidomethylsulfanyl)-2-[(5-naphthalen-2-yl-1-phenylpyrazole-3-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(acetamidomethylsulfanyl)-2-[(5-naphthalen-2-yl-1-phenylpyrazole-3-carbonyl)amino]propanoic acid is CC(=O)NCSC[C@@H](NC(=O)c1cc(-c2ccc3ccccc3c2)n(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of (2S)-3-(acetamidomethylsulfanyl)-2-[(5-naphthalen-2-yl-1-phenylpyrazole-3-carbonyl)amino]propanoic acid?
The InChIKey is WZYWBKQJRMGSKF-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-17(31)27-16-35-15-23(26(33)34)28-25(32)22-14-24(30(29-22)21-9-3-2-4-10-21)20-12-11-18-7-5-6-8-19(18)13-20/h2-14,23H,15-16H2,1H3,(H,27,31)(H,28,32)(H,33,34)/t23-/m1/s1.
What are the key properties of (2S)-3-(acetamidomethylsulfanyl)-2-[(5-naphthalen-2-yl-1-phenylpyrazole-3-carbonyl)amino]propanoic acid?
(2S)-3-(acetamidomethylsulfanyl)-2-[(5-naphthalen-2-yl-1-phenylpyrazole-3-carbonyl)amino]propanoic acid has a molecular weight of 488.57 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(acetamidomethylsulfanyl)-2-[(5-naphthalen-2-yl-1-phenylpyrazole-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 70338180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).