2-[carboxy(propyl)amino]-4-methylsulfanylbutanoic acid

C9H17NO4S — CID 22144137

IUPAC2-[carboxy(propyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCCN(C(=O)O)C(CCSC)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-3-5-10(9(13)14)7(8(11)12)4-6-15-2/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyNCSNYCHYTIIDRG-UHFFFAOYSA-N
MW235.30 g/mol
LogP1.58
Rot. Bonds7

About 2-[carboxy(propyl)amino]-4-methylsulfanylbutanoic acid

2-[carboxy(propyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 22144137) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-[carboxy(propyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[carboxy(propyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID22144137
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-[carboxy(propyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCCN(C(=O)O)C(CCSC)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-3-5-10(9(13)14)7(8(11)12)4-6-15-2/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyNCSNYCHYTIIDRG-UHFFFAOYSA-N
XLogP1.58
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid
CID 22811822
(2S)-2-[ethyl(octadecyl)amino]-4-methylsulfanylbutanoic acid
CID 150539121
2-[ethyl(propan-2-yl)amino]-4-methylsulfanylbutanoic acid
CID 145086397
(2S)-2-[bis(trimethylsilyl)amino]-4-methylsulfanylbutanoic acid
CID 172597175
2-[ethyl(formyl)amino]-4-methylsulfanylbutanoic acid
CID 63688882
(2S)-2-[dodecanoyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 22811828
(2R)-2-amino-4-methylsulfanyl-N-propan-2-yl-N-propylbutanamide
CID 104906933
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
2-[acetyl(propyl)amino]octanoic acid
CID 63702958
(2S)-2-[[[(1S)-1-carboxyethyl]amino]-formylamino]-4-methylsulfanylbutanoic acid
CID 175795765
2-[acetyl(sulfo)amino]-4-methylsulfanylbutanoic acid
CID 174703723
2-[bis(2,3-dihydroxypropanoyl)amino]-4-methylsulfanylbutanoic acid
CID 87925408

Frequently Asked Questions

What is the IUPAC name of 2-[carboxy(propyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[carboxy(propyl)amino]-4-methylsulfanylbutanoic acid (CID 22144137) is 2-[carboxy(propyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[carboxy(propyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[carboxy(propyl)amino]-4-methylsulfanylbutanoic acid is CCCN(C(=O)O)C(CCSC)C(=O)O.
What is the InChIKey of 2-[carboxy(propyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is NCSNYCHYTIIDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-3-5-10(9(13)14)7(8(11)12)4-6-15-2/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-[carboxy(propyl)amino]-4-methylsulfanylbutanoic acid?
2-[carboxy(propyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 235.30 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy(propyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22144137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).