3-[[[(2S)-2-amino-3-phenylpropanoyl]amino]-naphthalen-2-ylsulfonylmethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid

C30H35N3O5S — CID 67736410

IUPAC3-[[[(2S)-2-amino-3-phenylpropanoyl]amino]-naphthalen-2-ylsulfonylmethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)NC(C1CNC2CCCCC2C1C(=O)O)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C30H35N3O5S/c31-25(16-19-8-2-1-3-9-19)28(34)33-29(24-18-32-26-13-7-6-12-23(26)27(24)30(35)36)39(37,38)22-15-14-20-10-4-5-11-21(20)17-22/h1-5,8-11,14-15,17,23-27,29,32H,6-7,12-13,16,18,31H2,(H,33,34)(H,35,36)/t23?,24?,25-,26?,27?,29?/m0/s1
InChIKeyFWZVERAAKMGGJP-IKBOGIJUSA-N
MW549.69 g/mol
LogP3.10
Rot. Bonds8

About 3-[[[(2S)-2-amino-3-phenylpropanoyl]amino]-naphthalen-2-ylsulfonylmethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid

3-[[[(2S)-2-amino-3-phenylpropanoyl]amino]-naphthalen-2-ylsulfonylmethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid (PubChem CID 67736410) has the molecular formula C30H35N3O5S and a molecular weight of 549.69 g/mol. Its IUPAC name is 3-[[[(2S)-2-amino-3-phenylpropanoyl]amino]-naphthalen-2-ylsulfonylmethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[[[(2S)-2-amino-3-phenylpropanoyl]amino]-naphthalen-2-ylsulfonylmethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid
PubChem CID67736410
Molecular FormulaC30H35N3O5S
Molecular Weight549.69 g/mol
Exact Mass549.23
IUPAC Name3-[[[(2S)-2-amino-3-phenylpropanoyl]amino]-naphthalen-2-ylsulfonylmethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)NC(C1CNC2CCCCC2C1C(=O)O)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C30H35N3O5S/c31-25(16-19-8-2-1-3-9-19)28(34)33-29(24-18-32-26-13-7-6-12-23(26)27(24)30(35)36)39(37,38)22-15-14-20-10-4-5-11-21(20)17-22/h1-5,8-11,14-15,17,23-27,29,32H,6-7,12-13,16,18,31H2,(H,33,34)(H,35,36)/t23?,24?,25-,26?,27?,29?/m0/s1
InChIKeyFWZVERAAKMGGJP-IKBOGIJUSA-N
XLogP3.10
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.69
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[[(2S)-2-amino-3-phenylpropanoyl]amino]-naphthalen-2-ylsulfonylmethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid with MolForge

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Related Compounds

3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-amino-N-naphthalen-2-ylpropanamide
CID 170906421
1-[2-[[(2S)-2-amino-3-[4-(sulfanylcarbonylamino)phenyl]propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid
CID 88503902
2-amino-N-naphthalen-2-yl-3-phenylpropanamide
CID 577793
(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoic acid
CID 175787823
(2S)-2-amino-N-(dicyclopropylmethyl)-3-phenylpropanamide
CID 61248190
(2S)-2-amino-N-(dicyclopropylmethyl)-3-phenylpropanamide;hydrochloride
CID 119277305
ethyl 1-[2-[[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-4-carboxylate
CID 67912698
2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064
2-amino-N-[(1R)-1-cycloheptylethyl]-3-phenylpropanamide
CID 81389396
(2R)-2-amino-N-[(1S)-1-cyclohexylethyl]-3-phenylpropanamide
CID 81386066
1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
CID 67736492
(2R)-2-amino-N-cyclopropylsulfonyl-3-phenylpropanamide
CID 103308493

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2-amino-3-phenylpropanoyl]amino]-naphthalen-2-ylsulfonylmethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid?
The IUPAC name of 3-[[[(2S)-2-amino-3-phenylpropanoyl]amino]-naphthalen-2-ylsulfonylmethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid (CID 67736410) is 3-[[[(2S)-2-amino-3-phenylpropanoyl]amino]-naphthalen-2-ylsulfonylmethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid.
What is the SMILES notation for 3-[[[(2S)-2-amino-3-phenylpropanoyl]amino]-naphthalen-2-ylsulfonylmethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid?
The canonical SMILES for 3-[[[(2S)-2-amino-3-phenylpropanoyl]amino]-naphthalen-2-ylsulfonylmethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid is N[C@@H](Cc1ccccc1)C(=O)NC(C1CNC2CCCCC2C1C(=O)O)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 3-[[[(2S)-2-amino-3-phenylpropanoyl]amino]-naphthalen-2-ylsulfonylmethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid?
The InChIKey is FWZVERAAKMGGJP-IKBOGIJUSA-N. The full InChI is InChI=1S/C30H35N3O5S/c31-25(16-19-8-2-1-3-9-19)28(34)33-29(24-18-32-26-13-7-6-12-23(26)27(24)30(35)36)39(37,38)22-15-14-20-10-4-5-11-21(20)17-22/h1-5,8-11,14-15,17,23-27,29,32H,6-7,12-13,16,18,31H2,(H,33,34)(H,35,36)/t23?,24?,25-,26?,27?,29?/m0/s1.
What are the key properties of 3-[[[(2S)-2-amino-3-phenylpropanoyl]amino]-naphthalen-2-ylsulfonylmethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid?
3-[[[(2S)-2-amino-3-phenylpropanoyl]amino]-naphthalen-2-ylsulfonylmethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid has a molecular weight of 549.69 g/mol, XLogP of 3.10, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-2-amino-3-phenylpropanoyl]amino]-naphthalen-2-ylsulfonylmethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid is sourced from PubChem (CID 67736410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).