4-(3-methylbutylamino)-4-oxo-2,3-bis(sulfanyl)butanoic acid

C9H17NO3S2 — CID 87837741

IUPAC4-(3-methylbutylamino)-4-oxo-2,3-bis(sulfanyl)butanoic acid
SMILESCC(C)CCNC(=O)C(S)C(S)C(=O)O
InChIInChI=1S/C9H17NO3S2/c1-5(2)3-4-10-8(11)6(14)7(15)9(12)13/h5-7,14-15H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyKWXXXBPDQKMPQK-UHFFFAOYSA-N
MW251.37 g/mol
LogP0.83
Rot. Bonds6

About 4-(3-methylbutylamino)-4-oxo-2,3-bis(sulfanyl)butanoic acid

4-(3-methylbutylamino)-4-oxo-2,3-bis(sulfanyl)butanoic acid (PubChem CID 87837741) has the molecular formula C9H17NO3S2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 4-(3-methylbutylamino)-4-oxo-2,3-bis(sulfanyl)butanoic acid.

Molecular Properties

Compound Name4-(3-methylbutylamino)-4-oxo-2,3-bis(sulfanyl)butanoic acid
PubChem CID87837741
Molecular FormulaC9H17NO3S2
Molecular Weight251.37 g/mol
Exact Mass251.06
IUPAC Name4-(3-methylbutylamino)-4-oxo-2,3-bis(sulfanyl)butanoic acid
SMILESCC(C)CCNC(=O)C(S)C(S)C(=O)O
InChIInChI=1S/C9H17NO3S2/c1-5(2)3-4-10-8(11)6(14)7(15)9(12)13/h5-7,14-15H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyKWXXXBPDQKMPQK-UHFFFAOYSA-N
XLogP0.83
TPSA66.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(3-methylbutyl)urea
CID 22563958
[3-hydroxy-3-(3-methylbutylamino)propyl]carbamic acid
CID 91302836
N-(3-methylbutyl)-1-phosphanylformamide
CID 143734498
2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 64915106
3-chloro-2-methyl-N-(3-methylbutyl)propanamide
CID 62726569
2-[[1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]acetic acid
CID 43466192
2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
CID 64916318
2-(3-methylbutylamino)propanoic acid
CID 16769163
(2R)-2-(3-methylbutylamino)propanoic acid
CID 20848021
(2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid
CID 107837964
(2S)-2-[[2-(3-methylbutylamino)-2-oxoethyl]amino]propanoic acid
CID 83194407
(2S)-3-hydroxy-2-(3-methylbutylcarbamoylamino)propanoic acid
CID 61185829

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutylamino)-4-oxo-2,3-bis(sulfanyl)butanoic acid?
The IUPAC name of 4-(3-methylbutylamino)-4-oxo-2,3-bis(sulfanyl)butanoic acid (CID 87837741) is 4-(3-methylbutylamino)-4-oxo-2,3-bis(sulfanyl)butanoic acid.
What is the SMILES notation for 4-(3-methylbutylamino)-4-oxo-2,3-bis(sulfanyl)butanoic acid?
The canonical SMILES for 4-(3-methylbutylamino)-4-oxo-2,3-bis(sulfanyl)butanoic acid is CC(C)CCNC(=O)C(S)C(S)C(=O)O.
What is the InChIKey of 4-(3-methylbutylamino)-4-oxo-2,3-bis(sulfanyl)butanoic acid?
The InChIKey is KWXXXBPDQKMPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S2/c1-5(2)3-4-10-8(11)6(14)7(15)9(12)13/h5-7,14-15H,3-4H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 4-(3-methylbutylamino)-4-oxo-2,3-bis(sulfanyl)butanoic acid?
4-(3-methylbutylamino)-4-oxo-2,3-bis(sulfanyl)butanoic acid has a molecular weight of 251.37 g/mol, XLogP of 0.83, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutylamino)-4-oxo-2,3-bis(sulfanyl)butanoic acid is sourced from PubChem (CID 87837741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).