(2S)-2-[acetyl(amino)amino]-5-methylsulfanyl-2-(2-methylsulfanylethyl)pentanoic acid

C11H22N2O3S2 — CID 175475828

IUPAC(2S)-2-[acetyl(amino)amino]-5-methylsulfanyl-2-(2-methylsulfanylethyl)pentanoic acid
SMILESCSCCC[C@](CCSC)(C(=O)O)N(N)C(C)=O
InChIInChI=1S/C11H22N2O3S2/c1-9(14)13(12)11(10(15)16,6-8-18-3)5-4-7-17-2/h4-8,12H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyHGBSLTHIKRFPLC-NSHDSACASA-N
MW294.44 g/mol
LogP1.43
Rot. Bonds9

About (2S)-2-[acetyl(amino)amino]-5-methylsulfanyl-2-(2-methylsulfanylethyl)pentanoic acid

(2S)-2-[acetyl(amino)amino]-5-methylsulfanyl-2-(2-methylsulfanylethyl)pentanoic acid (PubChem CID 175475828) has the molecular formula C11H22N2O3S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is (2S)-2-[acetyl(amino)amino]-5-methylsulfanyl-2-(2-methylsulfanylethyl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl(amino)amino]-5-methylsulfanyl-2-(2-methylsulfanylethyl)pentanoic acid
PubChem CID175475828
Molecular FormulaC11H22N2O3S2
Molecular Weight294.44 g/mol
Exact Mass294.11
IUPAC Name(2S)-2-[acetyl(amino)amino]-5-methylsulfanyl-2-(2-methylsulfanylethyl)pentanoic acid
SMILESCSCCC[C@](CCSC)(C(=O)O)N(N)C(C)=O
InChIInChI=1S/C11H22N2O3S2/c1-9(14)13(12)11(10(15)16,6-8-18-3)5-4-7-17-2/h4-8,12H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyHGBSLTHIKRFPLC-NSHDSACASA-N
XLogP1.43
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-2-hydroxy-4-methylsulfanylbutanoic acid
CID 45082567
(2S)-2-amino-2-fluoro-4-methylsulfanylbutanoic acid
CID 174641982
(2S)-2-amino-2-methyl-5-methylsulfanylpentanamide
CID 10442235
(2S)-2-(2-methylsulfanylethyl)-2-[pentyl(prop-2-enyl)amino]pentanoic acid
CID 175420241
(2S)-2-formamido-2-methyl-4-methylsulfanylbutanoic acid
CID 174532467
(2R)-2-amino-2-(2-methylsulfanylethyl)pent-4-enoic acid
CID 134989261
3-(4,4-dimethoxy-4-silylbutyl)sulfanylpropyl acetate
CID 173149088
5-aminopentanoic acid;4-methylsulfanylbutanoic acid
CID 170707208
2-(dimethylamino)-2-octadecylicosanoic acid
CID 141120188
2-amino-2-formyl-4-methylsulfanylbutanamide
CID 57101655
2-(aminomethyl)-2-(3-fluorophenyl)-5-methylsulfanylpentanoic acid
CID 106490428
2-[acetyl(propyl)amino]-2-propylpentanoic acid
CID 55233791

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl(amino)amino]-5-methylsulfanyl-2-(2-methylsulfanylethyl)pentanoic acid?
The IUPAC name of (2S)-2-[acetyl(amino)amino]-5-methylsulfanyl-2-(2-methylsulfanylethyl)pentanoic acid (CID 175475828) is (2S)-2-[acetyl(amino)amino]-5-methylsulfanyl-2-(2-methylsulfanylethyl)pentanoic acid.
What is the SMILES notation for (2S)-2-[acetyl(amino)amino]-5-methylsulfanyl-2-(2-methylsulfanylethyl)pentanoic acid?
The canonical SMILES for (2S)-2-[acetyl(amino)amino]-5-methylsulfanyl-2-(2-methylsulfanylethyl)pentanoic acid is CSCCC[C@](CCSC)(C(=O)O)N(N)C(C)=O.
What is the InChIKey of (2S)-2-[acetyl(amino)amino]-5-methylsulfanyl-2-(2-methylsulfanylethyl)pentanoic acid?
The InChIKey is HGBSLTHIKRFPLC-NSHDSACASA-N. The full InChI is InChI=1S/C11H22N2O3S2/c1-9(14)13(12)11(10(15)16,6-8-18-3)5-4-7-17-2/h4-8,12H2,1-3H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-[acetyl(amino)amino]-5-methylsulfanyl-2-(2-methylsulfanylethyl)pentanoic acid?
(2S)-2-[acetyl(amino)amino]-5-methylsulfanyl-2-(2-methylsulfanylethyl)pentanoic acid has a molecular weight of 294.44 g/mol, XLogP of 1.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl(amino)amino]-5-methylsulfanyl-2-(2-methylsulfanylethyl)pentanoic acid is sourced from PubChem (CID 175475828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).