(3S,4R)-3-[[(3R)-3-amino-2-oxo-4-sulfanylbutyl]amino]-4-methyl-5-sulfanylpentan-2-one

C10H20N2O2S2 — CID 90335935

IUPAC(3S,4R)-3-[[(3R)-3-amino-2-oxo-4-sulfanylbutyl]amino]-4-methyl-5-sulfanylpentan-2-one
SMILESCC(=O)[C@@H](NCC(=O)[C@@H](N)CS)[C@@H](C)CS
InChIInChI=1S/C10H20N2O2S2/c1-6(4-15)10(7(2)13)12-3-9(14)8(11)5-16/h6,8,10,12,15-16H,3-5,11H2,1-2H3/t6-,8-,10-/m0/s1
InChIKeyWCSZPOGIGADPEK-HKPALBBZSA-N
MW264.42 g/mol
LogP-0.07
Rot. Bonds8

About (3S,4R)-3-[[(3R)-3-amino-2-oxo-4-sulfanylbutyl]amino]-4-methyl-5-sulfanylpentan-2-one

(3S,4R)-3-[[(3R)-3-amino-2-oxo-4-sulfanylbutyl]amino]-4-methyl-5-sulfanylpentan-2-one (PubChem CID 90335935) has the molecular formula C10H20N2O2S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is (3S,4R)-3-[[(3R)-3-amino-2-oxo-4-sulfanylbutyl]amino]-4-methyl-5-sulfanylpentan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[[(3R)-3-amino-2-oxo-4-sulfanylbutyl]amino]-4-methyl-5-sulfanylpentan-2-one
PubChem CID90335935
Molecular FormulaC10H20N2O2S2
Molecular Weight264.42 g/mol
Exact Mass264.10
IUPAC Name(3S,4R)-3-[[(3R)-3-amino-2-oxo-4-sulfanylbutyl]amino]-4-methyl-5-sulfanylpentan-2-one
SMILESCC(=O)[C@@H](NCC(=O)[C@@H](N)CS)[C@@H](C)CS
InChIInChI=1S/C10H20N2O2S2/c1-6(4-15)10(7(2)13)12-3-9(14)8(11)5-16/h6,8,10,12,15-16H,3-5,11H2,1-2H3/t6-,8-,10-/m0/s1
InChIKeyWCSZPOGIGADPEK-HKPALBBZSA-N
XLogP-0.07
TPSA72.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,4R)-3-[[(3R)-3-amino-2-oxo-4-sulfanylbutyl]amino]-4-methyl-5-sulfanylpentan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3S,4R)-3-(ethylamino)-4-methyl-5-sulfanylpentan-2-one
CID 90335980
(3R)-3-amino-4-sulfanylbutan-2-one;methane
CID 160825697
(2S)-2-amino-1-sulfanylpentan-3-one
CID 71474608
2-amino-1-sulfanylpentan-3-one
CID 59888433
(4R)-4-amino-3-oxo-5-sulfanylpentanoic acid
CID 173235245
3,4-diamino-1-(butan-2-ylamino)butan-2-one
CID 163702186
(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
2-amino-3-sulfanylpropanoic acid
CID 21459566
2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one
CID 134511435
sodium;(2R)-2-amino-3-sulfanylpropanoic acid;acetate
CID 167600455
(2R)-2-amino-3-sulfanylpropanoic acid;iron
CID 87142909

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[(3R)-3-amino-2-oxo-4-sulfanylbutyl]amino]-4-methyl-5-sulfanylpentan-2-one?
The IUPAC name of (3S,4R)-3-[[(3R)-3-amino-2-oxo-4-sulfanylbutyl]amino]-4-methyl-5-sulfanylpentan-2-one (CID 90335935) is (3S,4R)-3-[[(3R)-3-amino-2-oxo-4-sulfanylbutyl]amino]-4-methyl-5-sulfanylpentan-2-one.
What is the SMILES notation for (3S,4R)-3-[[(3R)-3-amino-2-oxo-4-sulfanylbutyl]amino]-4-methyl-5-sulfanylpentan-2-one?
The canonical SMILES for (3S,4R)-3-[[(3R)-3-amino-2-oxo-4-sulfanylbutyl]amino]-4-methyl-5-sulfanylpentan-2-one is CC(=O)[C@@H](NCC(=O)[C@@H](N)CS)[C@@H](C)CS.
What is the InChIKey of (3S,4R)-3-[[(3R)-3-amino-2-oxo-4-sulfanylbutyl]amino]-4-methyl-5-sulfanylpentan-2-one?
The InChIKey is WCSZPOGIGADPEK-HKPALBBZSA-N. The full InChI is InChI=1S/C10H20N2O2S2/c1-6(4-15)10(7(2)13)12-3-9(14)8(11)5-16/h6,8,10,12,15-16H,3-5,11H2,1-2H3/t6-,8-,10-/m0/s1.
What are the key properties of (3S,4R)-3-[[(3R)-3-amino-2-oxo-4-sulfanylbutyl]amino]-4-methyl-5-sulfanylpentan-2-one?
(3S,4R)-3-[[(3R)-3-amino-2-oxo-4-sulfanylbutyl]amino]-4-methyl-5-sulfanylpentan-2-one has a molecular weight of 264.42 g/mol, XLogP of -0.07, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[[(3R)-3-amino-2-oxo-4-sulfanylbutyl]amino]-4-methyl-5-sulfanylpentan-2-one is sourced from PubChem (CID 90335935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).