N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylsulfanylpropanamide

C9H19NO3S — CID 104630014

IUPACN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylsulfanylpropanamide
SMILESCCC(CO)(CO)NC(=O)CCSC
InChIInChI=1S/C9H19NO3S/c1-3-9(6-11,7-12)10-8(13)4-5-14-2/h11-12H,3-7H2,1-2H3,(H,10,13)
InChIKeyHQTDHTYZJHBWCK-UHFFFAOYSA-N
MW221.32 g/mol
LogP-0.01
Rot. Bonds7

About N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylsulfanylpropanamide

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylsulfanylpropanamide (PubChem CID 104630014) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylsulfanylpropanamide
PubChem CID104630014
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylsulfanylpropanamide
SMILESCCC(CO)(CO)NC(=O)CCSC
InChIInChI=1S/C9H19NO3S/c1-3-9(6-11,7-12)10-8(13)4-5-14-2/h11-12H,3-7H2,1-2H3,(H,10,13)
InChIKeyHQTDHTYZJHBWCK-UHFFFAOYSA-N
XLogP-0.01
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-3-methylsulfanylpropanamide;hydrochloride
CID 119571336
4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]butanamide
CID 107865748
ethyl 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobutanoate
CID 104630271
(2R)-2-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-methylsulfanylbutanamide
CID 107865640
N-[3-(hydroxymethyl)pentan-3-yl]octanamide
CID 55082633
6-[3-(hydroxymethyl)pentan-3-ylamino]-6-oxohexanoic acid
CID 62523466
N-[3-(hydroxymethyl)pentan-3-yl]dodecanamide
CID 65427888
6-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4,4-dimethylhexanamide
CID 107865762
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-phenylsulfanylbutanamide
CID 103602258
3-(cyclopropylamino)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide
CID 62519982
5-chloro-N-[3-(hydroxymethyl)pentan-3-yl]pentanamide
CID 62519658
2-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 107864751

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylsulfanylpropanamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylsulfanylpropanamide (CID 104630014) is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylsulfanylpropanamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylsulfanylpropanamide is CCC(CO)(CO)NC(=O)CCSC.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylsulfanylpropanamide?
The InChIKey is HQTDHTYZJHBWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-3-9(6-11,7-12)10-8(13)4-5-14-2/h11-12H,3-7H2,1-2H3,(H,10,13).
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylsulfanylpropanamide?
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylsulfanylpropanamide has a molecular weight of 221.32 g/mol, XLogP of -0.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 104630014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).