(2R)-2-amino-N-[(3S)-5,5-dimethyl-4-oxo-1-sulfanylhexan-3-yl]-3-sulfanylpropanamide

C11H22N2O2S2 — CID 166832164

IUPAC(2R)-2-amino-N-[(3S)-5,5-dimethyl-4-oxo-1-sulfanylhexan-3-yl]-3-sulfanylpropanamide
SMILESCC(C)(C)C(=O)[C@H](CCS)NC(=O)[C@@H](N)CS
InChIInChI=1S/C11H22N2O2S2/c1-11(2,3)9(14)8(4-5-16)13-10(15)7(12)6-17/h7-8,16-17H,4-6,12H2,1-3H3,(H,13,15)/t7-,8-/m0/s1
InChIKeySSRNTHHDIXQZRJ-YUMQZZPRSA-N
MW278.44 g/mol
LogP0.66
Rot. Bonds6

About (2R)-2-amino-N-[(3S)-5,5-dimethyl-4-oxo-1-sulfanylhexan-3-yl]-3-sulfanylpropanamide

(2R)-2-amino-N-[(3S)-5,5-dimethyl-4-oxo-1-sulfanylhexan-3-yl]-3-sulfanylpropanamide (PubChem CID 166832164) has the molecular formula C11H22N2O2S2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (2R)-2-amino-N-[(3S)-5,5-dimethyl-4-oxo-1-sulfanylhexan-3-yl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(3S)-5,5-dimethyl-4-oxo-1-sulfanylhexan-3-yl]-3-sulfanylpropanamide
PubChem CID166832164
Molecular FormulaC11H22N2O2S2
Molecular Weight278.44 g/mol
Exact Mass278.11
IUPAC Name(2R)-2-amino-N-[(3S)-5,5-dimethyl-4-oxo-1-sulfanylhexan-3-yl]-3-sulfanylpropanamide
SMILESCC(C)(C)C(=O)[C@H](CCS)NC(=O)[C@@H](N)CS
InChIInChI=1S/C11H22N2O2S2/c1-11(2,3)9(14)8(4-5-16)13-10(15)7(12)6-17/h7-8,16-17H,4-6,12H2,1-3H3,(H,13,15)/t7-,8-/m0/s1
InChIKeySSRNTHHDIXQZRJ-YUMQZZPRSA-N
XLogP0.66
TPSA72.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-amino-N-[(3S)-5,5-dimethyl-4-oxo-1-sulfanylhexan-3-yl]-3-sulfanylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

2-amino-N-(1-amino-1-oxo-4-sulfanylbutan-2-yl)-4-sulfanylbutanamide
CID 118120024
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-sulfanylbutanoic acid
CID 11148435
6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoic acid
CID 19900079
(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 145454690
(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 145454699
4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid
CID 18218192
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18256285
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
CID 25195595
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 18260774
3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
CID 18219807
ethyl 2,6-bis[(2-amino-3-sulfanylpropanoyl)amino]hexanoate
CID 177145589
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 175703771

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(3S)-5,5-dimethyl-4-oxo-1-sulfanylhexan-3-yl]-3-sulfanylpropanamide?
The IUPAC name of (2R)-2-amino-N-[(3S)-5,5-dimethyl-4-oxo-1-sulfanylhexan-3-yl]-3-sulfanylpropanamide (CID 166832164) is (2R)-2-amino-N-[(3S)-5,5-dimethyl-4-oxo-1-sulfanylhexan-3-yl]-3-sulfanylpropanamide.
What is the SMILES notation for (2R)-2-amino-N-[(3S)-5,5-dimethyl-4-oxo-1-sulfanylhexan-3-yl]-3-sulfanylpropanamide?
The canonical SMILES for (2R)-2-amino-N-[(3S)-5,5-dimethyl-4-oxo-1-sulfanylhexan-3-yl]-3-sulfanylpropanamide is CC(C)(C)C(=O)[C@H](CCS)NC(=O)[C@@H](N)CS.
What is the InChIKey of (2R)-2-amino-N-[(3S)-5,5-dimethyl-4-oxo-1-sulfanylhexan-3-yl]-3-sulfanylpropanamide?
The InChIKey is SSRNTHHDIXQZRJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H22N2O2S2/c1-11(2,3)9(14)8(4-5-16)13-10(15)7(12)6-17/h7-8,16-17H,4-6,12H2,1-3H3,(H,13,15)/t7-,8-/m0/s1.
What are the key properties of (2R)-2-amino-N-[(3S)-5,5-dimethyl-4-oxo-1-sulfanylhexan-3-yl]-3-sulfanylpropanamide?
(2R)-2-amino-N-[(3S)-5,5-dimethyl-4-oxo-1-sulfanylhexan-3-yl]-3-sulfanylpropanamide has a molecular weight of 278.44 g/mol, XLogP of 0.66, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(3S)-5,5-dimethyl-4-oxo-1-sulfanylhexan-3-yl]-3-sulfanylpropanamide is sourced from PubChem (CID 166832164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).