(2S)-4-methylsulfanyl-2-[(5-nitro-1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]butanoic acid

C16H20N2O5S — CID 67627619

IUPAC(2S)-4-methylsulfanyl-2-[(5-nitro-1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]butanoic acid
SMILESCSCC[C@H](NC(=O)C1CCCc2c1cccc2[N+](=O)[O-])C(=O)O
InChIInChI=1S/C16H20N2O5S/c1-24-9-8-13(16(20)21)17-15(19)12-6-2-5-11-10(12)4-3-7-14(11)18(22)23/h3-4,7,12-13H,2,5-6,8-9H2,1H3,(H,17,19)(H,20,21)/t12?,13-/m0/s1
InChIKeyYVDDVIRATMGIHQ-ABLWVSNPSA-N
MW352.41 g/mol
LogP2.34
Rot. Bonds7

About (2S)-4-methylsulfanyl-2-[(5-nitro-1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]butanoic acid

(2S)-4-methylsulfanyl-2-[(5-nitro-1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]butanoic acid (PubChem CID 67627619) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[(5-nitro-1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[(5-nitro-1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]butanoic acid
PubChem CID67627619
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name(2S)-4-methylsulfanyl-2-[(5-nitro-1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]butanoic acid
SMILESCSCC[C@H](NC(=O)C1CCCc2c1cccc2[N+](=O)[O-])C(=O)O
InChIInChI=1S/C16H20N2O5S/c1-24-9-8-13(16(20)21)17-15(19)12-6-2-5-11-10(12)4-3-7-14(11)18(22)23/h3-4,7,12-13H,2,5-6,8-9H2,1H3,(H,17,19)(H,20,21)/t12?,13-/m0/s1
InChIKeyYVDDVIRATMGIHQ-ABLWVSNPSA-N
XLogP2.34
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2R)-4-methylsulfanyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid
CID 104906083
(2S)-2-[(2-methyl-6-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 28880396
(2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydroquinoline-4-carbonylamino)butanoic acid
CID 104909225
2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid
CID 79212238
4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 15564658
(2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid
CID 129360518
(2S)-4-methylsulfanyl-2-[(4-nitronaphthalene-1-carbonyl)amino]butanoic acid
CID 67644026
(2S)-2-[(4-fluoro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152135
(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 7062973
4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 43103608
(2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid
CID 107126374
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[(5-nitro-1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[(5-nitro-1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]butanoic acid (CID 67627619) is (2S)-4-methylsulfanyl-2-[(5-nitro-1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[(5-nitro-1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[(5-nitro-1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]butanoic acid is CSCC[C@H](NC(=O)C1CCCc2c1cccc2[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[(5-nitro-1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]butanoic acid?
The InChIKey is YVDDVIRATMGIHQ-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-24-9-8-13(16(20)21)17-15(19)12-6-2-5-11-10(12)4-3-7-14(11)18(22)23/h3-4,7,12-13H,2,5-6,8-9H2,1H3,(H,17,19)(H,20,21)/t12?,13-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[(5-nitro-1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[(5-nitro-1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]butanoic acid has a molecular weight of 352.41 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[(5-nitro-1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 67627619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).