(2S)-3-(4-hydroxyphenyl)-2-[[(2S,3S)-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanoyl]amino]propanoic acid

C25H28N2O6S — CID 71403301

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[[(2S,3S)-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C25H28N2O6S/c1-3-16(2)23(24(29)26-21(25(30)31)15-17-11-13-19(28)14-12-17)27-34(32,33)22-10-6-8-18-7-4-5-9-20(18)22/h4-14,16,21,23,27-28H,3,15H2,1-2H3,(H,26,29)(H,30,31)/t16-,21-,23-/m0/s1
InChIKeyHUVGXNQLWNGTEJ-YROCYRMSSA-N
MW484.57 g/mol
LogP3.05
Rot. Bonds10

About (2S)-3-(4-hydroxyphenyl)-2-[[(2S,3S)-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanoyl]amino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[[(2S,3S)-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanoyl]amino]propanoic acid (PubChem CID 71403301) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[[(2S,3S)-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[[(2S,3S)-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanoyl]amino]propanoic acid
PubChem CID71403301
Molecular FormulaC25H28N2O6S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[[(2S,3S)-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C25H28N2O6S/c1-3-16(2)23(24(29)26-21(25(30)31)15-17-11-13-19(28)14-12-17)27-34(32,33)22-10-6-8-18-7-4-5-9-20(18)22/h4-14,16,21,23,27-28H,3,15H2,1-2H3,(H,26,29)(H,30,31)/t16-,21-,23-/m0/s1
InChIKeyHUVGXNQLWNGTEJ-YROCYRMSSA-N
XLogP3.05
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-3-methyl-2-(naphthalen-1-ylsulfonylamino)-N-[(2R)-5-oxo-1-phenylpentan-2-yl]pentanamide
CID 54527218
N-benzyl-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide
CID 42706133
3-methyl-2-(naphthalen-1-ylsulfonylamino)-N-(2-phenylethyl)pentanamide
CID 42703729
(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoic acid
CID 22216410
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18237934
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 10258651
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18492027
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18238727
2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18239920
(2S)-2-[[(2S,3S)-2-[(2-carbazol-9-ylacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 132519925
(2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 61173060
N-[(2S)-3-oxo-1-phenylbutan-2-yl]naphthalene-1-sulfonamide
CID 35399383

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(2S,3S)-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(2S,3S)-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanoyl]amino]propanoic acid (CID 71403301) is (2S)-3-(4-hydroxyphenyl)-2-[[(2S,3S)-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[[(2S,3S)-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[[(2S,3S)-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanoyl]amino]propanoic acid is CC[C@H](C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[[(2S,3S)-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanoyl]amino]propanoic acid?
The InChIKey is HUVGXNQLWNGTEJ-YROCYRMSSA-N. The full InChI is InChI=1S/C25H28N2O6S/c1-3-16(2)23(24(29)26-21(25(30)31)15-17-11-13-19(28)14-12-17)27-34(32,33)22-10-6-8-18-7-4-5-9-20(18)22/h4-14,16,21,23,27-28H,3,15H2,1-2H3,(H,26,29)(H,30,31)/t16-,21-,23-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[[(2S,3S)-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanoyl]amino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[[(2S,3S)-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanoyl]amino]propanoic acid has a molecular weight of 484.57 g/mol, XLogP of 3.05, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[[(2S,3S)-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 71403301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).