2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid

C12H23NO3S — CID 64915106

IUPAC2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
SMILESCC(C)CCNC(=O)C(C)SCC(C)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-8(2)5-6-13-11(14)10(4)17-7-9(3)12(15)16/h8-10H,5-7H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyUYNLZDNPCXLWEB-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.99
Rot. Bonds8

About 2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid

2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid (PubChem CID 64915106) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
PubChem CID64915106
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
SMILESCC(C)CCNC(=O)C(C)SCC(C)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-8(2)5-6-13-11(14)10(4)17-7-9(3)12(15)16/h8-10H,5-7H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyUYNLZDNPCXLWEB-UHFFFAOYSA-N
XLogP1.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-hydroxy-2-methylpropyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 66106056
3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid
CID 64914905
3-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid
CID 64914907
(2R)-2-acetamido-3-[1-oxo-1-(pentylamino)propan-2-yl]sulfanylpropanoic acid
CID 107774820
3-[ethyl(3-methylbutylcarbamoyl)amino]-2-methylpropanoic acid
CID 62852278
2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
CID 64916318
4-(3-methylbutylamino)-4-oxo-2,3-bis(sulfanyl)butanoic acid
CID 87837741
N-(3-methylbutyl)-2-phenylsulfanylpropanamide
CID 4791698
(2R)-2-amino-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 61141480
3-chloro-2-methyl-N-(3-methylbutyl)propanamide
CID 62726569
1,3-bis(3-methylbutyl)urea
CID 22563958
(2S)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773461

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid (CID 64915106) is 2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid is CC(C)CCNC(=O)C(C)SCC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The InChIKey is UYNLZDNPCXLWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-8(2)5-6-13-11(14)10(4)17-7-9(3)12(15)16/h8-10H,5-7H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid has a molecular weight of 261.39 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 64915106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).