(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-(2-hydroxyacetyl)amino]-4-methylsulfanyl-N-naphthalen-2-ylbutanamide

C26H29N3O5S — CID 18596461

IUPAC(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-(2-hydroxyacetyl)amino]-4-methylsulfanyl-N-naphthalen-2-ylbutanamide
SMILESCSCC[C@@H](C(=O)Nc1ccc2ccccc2c1)N(C(=O)CO)C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C26H29N3O5S/c1-35-13-12-23(25(33)28-20-9-8-18-4-2-3-5-19(18)15-20)29(24(32)16-30)26(34)22(27)14-17-6-10-21(31)11-7-17/h2-11,15,22-23,30-31H,12-14,16,27H2,1H3,(H,28,33)/t22-,23-/m0/s1
InChIKeySAJWSZAXBLLQHC-GOTSBHOMSA-N
MW495.60 g/mol
LogP2.52
Rot. Bonds10

About (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-(2-hydroxyacetyl)amino]-4-methylsulfanyl-N-naphthalen-2-ylbutanamide

(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-(2-hydroxyacetyl)amino]-4-methylsulfanyl-N-naphthalen-2-ylbutanamide (PubChem CID 18596461) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-(2-hydroxyacetyl)amino]-4-methylsulfanyl-N-naphthalen-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-(2-hydroxyacetyl)amino]-4-methylsulfanyl-N-naphthalen-2-ylbutanamide
PubChem CID18596461
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-(2-hydroxyacetyl)amino]-4-methylsulfanyl-N-naphthalen-2-ylbutanamide
SMILESCSCC[C@@H](C(=O)Nc1ccc2ccccc2c1)N(C(=O)CO)C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C26H29N3O5S/c1-35-13-12-23(25(33)28-20-9-8-18-4-2-3-5-19(18)15-20)29(24(32)16-30)26(34)22(27)14-17-6-10-21(31)11-7-17/h2-11,15,22-23,30-31H,12-14,16,27H2,1H3,(H,28,33)/t22-,23-/m0/s1
InChIKeySAJWSZAXBLLQHC-GOTSBHOMSA-N
XLogP2.52
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-N-naphthalen-2-ylpentanamide
CID 67565119
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
2-amino-N-naphthalen-2-yl-3-phenylpropanamide
CID 577793
(2S)-2-amino-N-(6-bromonaphthalen-2-yl)-4-methylsulfanylbutanamide
CID 81259945
(2R)-2-amino-3-(4-hydroxyphenyl)-N-(4-methylsulfanylphenyl)propanamide
CID 104904568
(2R)-2-amino-N-(4-hydroxy-3-methylphenyl)-3-(4-hydroxyphenyl)propanamide
CID 104905420
(2R)-2-amino-N-[3-(hydroxymethyl)phenyl]-3-(4-hydroxyphenyl)propanamide
CID 104904818
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-methylamino]-4-methylsulfanylbutanoic acid
CID 70596195
4-methyl-N-[4-methylsulfanyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]benzamide
CID 51065900
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 19955032
(2S)-2-amino-N-naphthalen-2-ylpentanediamide
CID 7020027
2-amino-4-methyl-N-naphthalen-2-ylpentanamide chloride
CID 5351894

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-(2-hydroxyacetyl)amino]-4-methylsulfanyl-N-naphthalen-2-ylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-(2-hydroxyacetyl)amino]-4-methylsulfanyl-N-naphthalen-2-ylbutanamide (CID 18596461) is (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-(2-hydroxyacetyl)amino]-4-methylsulfanyl-N-naphthalen-2-ylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-(2-hydroxyacetyl)amino]-4-methylsulfanyl-N-naphthalen-2-ylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-(2-hydroxyacetyl)amino]-4-methylsulfanyl-N-naphthalen-2-ylbutanamide is CSCC[C@@H](C(=O)Nc1ccc2ccccc2c1)N(C(=O)CO)C(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-(2-hydroxyacetyl)amino]-4-methylsulfanyl-N-naphthalen-2-ylbutanamide?
The InChIKey is SAJWSZAXBLLQHC-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-35-13-12-23(25(33)28-20-9-8-18-4-2-3-5-19(18)15-20)29(24(32)16-30)26(34)22(27)14-17-6-10-21(31)11-7-17/h2-11,15,22-23,30-31H,12-14,16,27H2,1H3,(H,28,33)/t22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-(2-hydroxyacetyl)amino]-4-methylsulfanyl-N-naphthalen-2-ylbutanamide?
(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-(2-hydroxyacetyl)amino]-4-methylsulfanyl-N-naphthalen-2-ylbutanamide has a molecular weight of 495.60 g/mol, XLogP of 2.52, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-(2-hydroxyacetyl)amino]-4-methylsulfanyl-N-naphthalen-2-ylbutanamide is sourced from PubChem (CID 18596461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).