(2S)-2-amino-4-[bis(3-sulfanylpropyl)amino]-4-oxobutanoic acid

C10H20N2O3S2 — CID 76853662

IUPAC(2S)-2-amino-4-[bis(3-sulfanylpropyl)amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)N(CCCS)CCCS)C(=O)O
InChIInChI=1S/C10H20N2O3S2/c11-8(10(14)15)7-9(13)12(3-1-5-16)4-2-6-17/h8,16-17H,1-7,11H2,(H,14,15)/t8-/m0/s1
InChIKeyOOYMTWWRMCVFLL-QMMMGPOBSA-N
MW280.41 g/mol
LogP0.26
Rot. Bonds9

About (2S)-2-amino-4-[bis(3-sulfanylpropyl)amino]-4-oxobutanoic acid

(2S)-2-amino-4-[bis(3-sulfanylpropyl)amino]-4-oxobutanoic acid (PubChem CID 76853662) has the molecular formula C10H20N2O3S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is (2S)-2-amino-4-[bis(3-sulfanylpropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[bis(3-sulfanylpropyl)amino]-4-oxobutanoic acid
PubChem CID76853662
Molecular FormulaC10H20N2O3S2
Molecular Weight280.41 g/mol
Exact Mass280.09
IUPAC Name(2S)-2-amino-4-[bis(3-sulfanylpropyl)amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)N(CCCS)CCCS)C(=O)O
InChIInChI=1S/C10H20N2O3S2/c11-8(10(14)15)7-9(13)12(3-1-5-16)4-2-6-17/h8,16-17H,1-7,11H2,(H,14,15)/t8-/m0/s1
InChIKeyOOYMTWWRMCVFLL-QMMMGPOBSA-N
XLogP0.26
TPSA83.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-[2-aminoethyl(3-aminopropyl)amino]-4-oxobutanoic acid
CID 89071497
2-amino-7-sulfanylheptanoic acid
CID 56957911
(2S)-2-amino-4-sulfanylbutanoic acid
CID 87178469
2-amino-4-sulfanylbutanoic acid
CID 778
(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-sulfanylpropanoic acid
CID 161444930
2-amino-N',N'-bis(2-aminoethyl)butanediamide
CID 90996952
2-amino-3-sulfanylpropanoic acid
CID 21459566
(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
2,6-diaminoheptanedioic acid
CID 865
(4Z)-2-amino-4-ethylidenepentanedioic acid
CID 57449464
2-amino-4-ethylidenepentanedioic acid
CID 73192539

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[bis(3-sulfanylpropyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[bis(3-sulfanylpropyl)amino]-4-oxobutanoic acid (CID 76853662) is (2S)-2-amino-4-[bis(3-sulfanylpropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[bis(3-sulfanylpropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[bis(3-sulfanylpropyl)amino]-4-oxobutanoic acid is N[C@@H](CC(=O)N(CCCS)CCCS)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[bis(3-sulfanylpropyl)amino]-4-oxobutanoic acid?
The InChIKey is OOYMTWWRMCVFLL-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H20N2O3S2/c11-8(10(14)15)7-9(13)12(3-1-5-16)4-2-6-17/h8,16-17H,1-7,11H2,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-4-[bis(3-sulfanylpropyl)amino]-4-oxobutanoic acid?
(2S)-2-amino-4-[bis(3-sulfanylpropyl)amino]-4-oxobutanoic acid has a molecular weight of 280.41 g/mol, XLogP of 0.26, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[bis(3-sulfanylpropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 76853662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).