(3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid

C26H26N2O6S — CID 58697721

IUPAC(3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C26H26N2O6S/c29-23(30)15-20(27-25(32)22(35)14-16-6-2-1-3-7-16)24(31)28-21(26(33)34)13-17-10-11-18-8-4-5-9-19(18)12-17/h1-12,20-22,35H,13-15H2,(H,27,32)(H,28,31)(H,29,30)(H,33,34)/t20-,21-,22-/m0/s1
InChIKeyBXQIHLQJSNXBAF-FKBYEOEOSA-N
MW494.57 g/mol
LogP2.45
Rot. Bonds11

About (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid

(3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid (PubChem CID 58697721) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid
PubChem CID58697721
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Name(3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C26H26N2O6S/c29-23(30)15-20(27-25(32)22(35)14-16-6-2-1-3-7-16)24(31)28-21(26(33)34)13-17-10-11-18-8-4-5-9-19(18)12-17/h1-12,20-22,35H,13-15H2,(H,27,32)(H,28,31)(H,29,30)(H,33,34)/t20-,21-,22-/m0/s1
InChIKeyBXQIHLQJSNXBAF-FKBYEOEOSA-N
XLogP2.45
TPSA132.80 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid with MolForge

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Related Compounds

(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid
CID 58697719
(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoic acid
CID 175787823
3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 145457163
4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid
CID 142902891
(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18219816
(2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
CID 102336566
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
(2R)-3-benzylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
CID 10625854
(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid
CID 87903352
5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;naphthalen-2-amine
CID 161392027

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid?
The IUPAC name of (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid (CID 58697721) is (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid is O=C(O)C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid?
The InChIKey is BXQIHLQJSNXBAF-FKBYEOEOSA-N. The full InChI is InChI=1S/C26H26N2O6S/c29-23(30)15-20(27-25(32)22(35)14-16-6-2-1-3-7-16)24(31)28-21(26(33)34)13-17-10-11-18-8-4-5-9-19(18)12-17/h1-12,20-22,35H,13-15H2,(H,27,32)(H,28,31)(H,29,30)(H,33,34)/t20-,21-,22-/m0/s1.
What are the key properties of (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid?
(3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid has a molecular weight of 494.57 g/mol, XLogP of 2.45, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid is sourced from PubChem (CID 58697721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).