(2S)-2-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbutanedioic acid

C16H19NO5S — CID 7673611

IUPAC(2S)-2-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbutanedioic acid
SMILESO=C(O)C[C@H](SCC(=O)N[C@H]1CCCc2ccccc21)C(=O)O
InChIInChI=1S/C16H19NO5S/c18-14(9-23-13(16(21)22)8-15(19)20)17-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,12-13H,3,5,7-9H2,(H,17,18)(H,19,20)(H,21,22)/t12-,13-/m0/s1
InChIKeyICZGBGUUSNTZFF-STQMWFEESA-N
MW337.40 g/mol
LogP1.84
Rot. Bonds7

About (2S)-2-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbutanedioic acid

(2S)-2-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbutanedioic acid (PubChem CID 7673611) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is (2S)-2-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbutanedioic acid.

Molecular Properties

Compound Name(2S)-2-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbutanedioic acid
PubChem CID7673611
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name(2S)-2-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbutanedioic acid
SMILESO=C(O)C[C@H](SCC(=O)N[C@H]1CCCc2ccccc21)C(=O)O
InChIInChI=1S/C16H19NO5S/c18-14(9-23-13(16(21)22)8-15(19)20)17-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,12-13H,3,5,7-9H2,(H,17,18)(H,19,20)(H,21,22)/t12-,13-/m0/s1
InChIKeyICZGBGUUSNTZFF-STQMWFEESA-N
XLogP1.84
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbutanedioic acid with MolForge

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Related Compounds

2-phenylsulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2707705
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] benzenecarbodithioate
CID 3819603
3-amino-3-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 119948742
N-[(2R)-4-oxo-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]benzamide
CID 32745629
2-(2,5-dioxopyrrolidin-1-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7819453
2-(2,6-dichlorophenyl)sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2543502
3-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
CID 144973530
2-(4-chlorophenyl)sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 6596911
methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium
CID 9049425
5-(2,3-dihydro-1H-inden-1-ylamino)-3-methyl-5-oxopentanoic acid
CID 55155027
3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)butanoic acid
CID 43652089
3-methylsulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 51456009

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbutanedioic acid?
The IUPAC name of (2S)-2-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbutanedioic acid (CID 7673611) is (2S)-2-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbutanedioic acid.
What is the SMILES notation for (2S)-2-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbutanedioic acid?
The canonical SMILES for (2S)-2-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbutanedioic acid is O=C(O)C[C@H](SCC(=O)N[C@H]1CCCc2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbutanedioic acid?
The InChIKey is ICZGBGUUSNTZFF-STQMWFEESA-N. The full InChI is InChI=1S/C16H19NO5S/c18-14(9-23-13(16(21)22)8-15(19)20)17-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,12-13H,3,5,7-9H2,(H,17,18)(H,19,20)(H,21,22)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbutanedioic acid?
(2S)-2-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbutanedioic acid has a molecular weight of 337.40 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbutanedioic acid is sourced from PubChem (CID 7673611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).