methyl (2S)-3-naphthalen-2-yl-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]butanoyl]amino]propanoate

C24H25N3O7S — CID 25131825

IUPACmethyl (2S)-3-naphthalen-2-yl-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]butanoyl]amino]propanoate
SMILESCC[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OC
InChIInChI=1S/C24H25N3O7S/c1-3-19(26-35(32,33)22-11-7-6-10-21(22)27(30)31)23(28)25-20(24(29)34-2)15-16-12-13-17-8-4-5-9-18(17)14-16/h4-14,19-20,26H,3,15H2,1-2H3,(H,25,28)/t19-,20-/m0/s1
InChIKeySHOAEUQBDHXEPY-PMACEKPBSA-N
MW499.55 g/mol
LogP2.71
Rot. Bonds10

About methyl (2S)-3-naphthalen-2-yl-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]butanoyl]amino]propanoate

methyl (2S)-3-naphthalen-2-yl-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]butanoyl]amino]propanoate (PubChem CID 25131825) has the molecular formula C24H25N3O7S and a molecular weight of 499.55 g/mol. Its IUPAC name is methyl (2S)-3-naphthalen-2-yl-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]butanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-naphthalen-2-yl-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]butanoyl]amino]propanoate
PubChem CID25131825
Molecular FormulaC24H25N3O7S
Molecular Weight499.55 g/mol
Exact Mass499.14
IUPAC Namemethyl (2S)-3-naphthalen-2-yl-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]butanoyl]amino]propanoate
SMILESCC[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OC
InChIInChI=1S/C24H25N3O7S/c1-3-19(26-35(32,33)22-11-7-6-10-21(22)27(30)31)23(28)25-20(24(29)34-2)15-16-12-13-17-8-4-5-9-18(17)14-16/h4-14,19-20,26H,3,15H2,1-2H3,(H,25,28)/t19-,20-/m0/s1
InChIKeySHOAEUQBDHXEPY-PMACEKPBSA-N
XLogP2.71
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-nitrophenyl)sulfonylamino]butanamide
CID 22297596
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-nitrophenyl)sulfonylamino]butanamide
CID 637135
tert-butyl (2S)-3-(3,4-dimethylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate
CID 126559293
N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
CID 177405776
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate
CID 54206239
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
CID 141070873
methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 132525825
methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate
CID 102461690
N-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide
CID 28635365
(2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid
CID 53474586
methyl (2S)-3-naphthalen-2-yl-2-(propan-2-ylamino)propanoate
CID 126517010
methyl (2R)-2-(4-hydroxybutanoylamino)-3-naphthalen-2-ylpropanoate
CID 170714861

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-naphthalen-2-yl-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]butanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-naphthalen-2-yl-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]butanoyl]amino]propanoate (CID 25131825) is methyl (2S)-3-naphthalen-2-yl-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]butanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-naphthalen-2-yl-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]butanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-naphthalen-2-yl-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]butanoyl]amino]propanoate is CC[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-naphthalen-2-yl-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]butanoyl]amino]propanoate?
The InChIKey is SHOAEUQBDHXEPY-PMACEKPBSA-N. The full InChI is InChI=1S/C24H25N3O7S/c1-3-19(26-35(32,33)22-11-7-6-10-21(22)27(30)31)23(28)25-20(24(29)34-2)15-16-12-13-17-8-4-5-9-18(17)14-16/h4-14,19-20,26H,3,15H2,1-2H3,(H,25,28)/t19-,20-/m0/s1.
What are the key properties of methyl (2S)-3-naphthalen-2-yl-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]butanoyl]amino]propanoate?
methyl (2S)-3-naphthalen-2-yl-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]butanoyl]amino]propanoate has a molecular weight of 499.55 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-naphthalen-2-yl-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]butanoyl]amino]propanoate is sourced from PubChem (CID 25131825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).