(2S)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]pentanedioic acid

C19H23NO6 — CID 108795688

IUPAC(2S)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)CCC(=O)c1ccc2c(c1)CCCC2)C(=O)O
InChIInChI=1S/C19H23NO6/c21-16(14-6-5-12-3-1-2-4-13(12)11-14)8-9-17(22)20-15(19(25)26)7-10-18(23)24/h5-6,11,15H,1-4,7-10H2,(H,20,22)(H,23,24)(H,25,26)/t15-/m0/s1
InChIKeyGVIGHPHTZUJAMI-HNNXBMFYSA-N
MW361.39 g/mol
LogP1.96
Rot. Bonds9

About (2S)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]pentanedioic acid

(2S)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]pentanedioic acid (PubChem CID 108795688) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is (2S)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]pentanedioic acid
PubChem CID108795688
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name(2S)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)CCC(=O)c1ccc2c(c1)CCCC2)C(=O)O
InChIInChI=1S/C19H23NO6/c21-16(14-6-5-12-3-1-2-4-13(12)11-14)8-9-17(22)20-15(19(25)26)7-10-18(23)24/h5-6,11,15H,1-4,7-10H2,(H,20,22)(H,23,24)(H,25,26)/t15-/m0/s1
InChIKeyGVIGHPHTZUJAMI-HNNXBMFYSA-N
XLogP1.96
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 119360111
3-(4-acetyloxyphenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]propanoic acid
CID 108807119
N-[(2R)-1-anilino-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 154845793
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 9166700
1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
(2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)butanedioic acid
CID 112732992
2-[(5-oxo-5-phenylpentanoyl)amino]pentanedioic acid
CID 108796206
3-[methyl-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]propanoic acid
CID 82136249
2-methyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
CID 70167994
N-tert-butyl-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 94282659
N-[2-(methylamino)ethyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;hydrochloride
CID 119504083
1-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]cyclopropane-1-carboxylic acid
CID 120688386

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]pentanedioic acid (CID 108795688) is (2S)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)CCC(=O)c1ccc2c(c1)CCCC2)C(=O)O.
What is the InChIKey of (2S)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]pentanedioic acid?
The InChIKey is GVIGHPHTZUJAMI-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23NO6/c21-16(14-6-5-12-3-1-2-4-13(12)11-14)8-9-17(22)20-15(19(25)26)7-10-18(23)24/h5-6,11,15H,1-4,7-10H2,(H,20,22)(H,23,24)(H,25,26)/t15-/m0/s1.
What are the key properties of (2S)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]pentanedioic acid?
(2S)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]pentanedioic acid has a molecular weight of 361.39 g/mol, XLogP of 1.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]pentanedioic acid is sourced from PubChem (CID 108795688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).