(2S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-2-naphthalen-2-ylsulfanyl-4-oxobutanoic acid

C20H24N2O4S — CID 137349191

IUPAC(2S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-2-naphthalen-2-ylsulfanyl-4-oxobutanoic acid
SMILESN[C@H](C=O)CCCCNC(=O)CC(Sc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C20H24N2O4S/c21-16(13-23)7-3-4-10-22-19(24)12-18(20(25)26)27-17-9-8-14-5-1-2-6-15(14)11-17/h1-2,5-6,8-9,11,13,16,18H,3-4,7,10,12,21H2,(H,22,24)(H,25,26)/t16-,18?/m0/s1
InChIKeyQTMVJIQLLCUJNO-ATNAJCNCSA-N
MW388.49 g/mol
LogP2.59
Rot. Bonds11

About (2S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-2-naphthalen-2-ylsulfanyl-4-oxobutanoic acid

(2S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-2-naphthalen-2-ylsulfanyl-4-oxobutanoic acid (PubChem CID 137349191) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is (2S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-2-naphthalen-2-ylsulfanyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-2-naphthalen-2-ylsulfanyl-4-oxobutanoic acid
PubChem CID137349191
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name(2S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-2-naphthalen-2-ylsulfanyl-4-oxobutanoic acid
SMILESN[C@H](C=O)CCCCNC(=O)CC(Sc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C20H24N2O4S/c21-16(13-23)7-3-4-10-22-19(24)12-18(20(25)26)27-17-9-8-14-5-1-2-6-15(14)11-17/h1-2,5-6,8-9,11,13,16,18H,3-4,7,10,12,21H2,(H,22,24)(H,25,26)/t16-,18?/m0/s1
InChIKeyQTMVJIQLLCUJNO-ATNAJCNCSA-N
XLogP2.59
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-2-naphthalen-2-ylsulfanyl-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-2-naphthalen-2-ylsulfanyl-4-oxobutanoic acid (CID 137349191) is (2S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-2-naphthalen-2-ylsulfanyl-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-2-naphthalen-2-ylsulfanyl-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-2-naphthalen-2-ylsulfanyl-4-oxobutanoic acid is N[C@H](C=O)CCCCNC(=O)CC(Sc1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of (2S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-2-naphthalen-2-ylsulfanyl-4-oxobutanoic acid?
The InChIKey is QTMVJIQLLCUJNO-ATNAJCNCSA-N. The full InChI is InChI=1S/C20H24N2O4S/c21-16(13-23)7-3-4-10-22-19(24)12-18(20(25)26)27-17-9-8-14-5-1-2-6-15(14)11-17/h1-2,5-6,8-9,11,13,16,18H,3-4,7,10,12,21H2,(H,22,24)(H,25,26)/t16-,18?/m0/s1.
What are the key properties of (2S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-2-naphthalen-2-ylsulfanyl-4-oxobutanoic acid?
(2S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-2-naphthalen-2-ylsulfanyl-4-oxobutanoic acid has a molecular weight of 388.49 g/mol, XLogP of 2.59, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-2-naphthalen-2-ylsulfanyl-4-oxobutanoic acid is sourced from PubChem (CID 137349191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).