N-[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)thian-3-yl]propanamide

C9H17NO5S — CID 126705030

IUPACN-[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)thian-3-yl]propanamide
SMILESCCC(=O)NC1C(O)SC(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H17NO5S/c1-2-5(12)10-6-8(14)7(13)4(3-11)16-9(6)15/h4,6-9,11,13-15H,2-3H2,1H3,(H,10,12)/t4?,6?,7-,8-,9?/m1/s1
InChIKeyUNLHUKQKDGCFCK-TXTXQXFASA-N
MW251.30 g/mol
LogP-1.97
Rot. Bonds3

About N-[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)thian-3-yl]propanamide

N-[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)thian-3-yl]propanamide (PubChem CID 126705030) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is N-[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)thian-3-yl]propanamide.

Molecular Properties

Compound NameN-[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)thian-3-yl]propanamide
PubChem CID126705030
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC NameN-[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)thian-3-yl]propanamide
SMILESCCC(=O)NC1C(O)SC(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H17NO5S/c1-2-5(12)10-6-8(14)7(13)4(3-11)16-9(6)15/h4,6-9,11,13-15H,2-3H2,1H3,(H,10,12)/t4?,6?,7-,8-,9?/m1/s1
InChIKeyUNLHUKQKDGCFCK-TXTXQXFASA-N
XLogP-1.97
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-1.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)thian-3-yl]butanamide;2-methyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)thian-3-yl]propanamide;N-[2,4,5-trihydroxy-6-(hydroxymethyl)thian-3-yl]acetamide;N-[2,4,5-trihydroxy-6-(hydroxymethyl)thian-3-yl]butanamide;N-[2,4,5-trihydroxy-6-(hydroxymethyl)thian-3-yl]pentanamide;N-[2,4,5-trihydroxy-6-(hydroxymethyl)thian-3-yl]propanamide
CID 160620730
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 122492503
N-[(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 11845328
(2S,3S,4S,5S)-5-(hydroxymethyl)thiolane-2,3,4-triol
CID 57056328
N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide;hydrochloride
CID 132775552
N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxythian-3-yl]acetamide
CID 54078355
N-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]propanamide
CID 164782122
2-(ethylamino)-N-[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 162453639
2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]-N-[2-[2-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetyl]amino]ethylamino]ethyl]acetamide
CID 69494019
N-[(2R,3R,4R,5S,6R)-2-(6-aminohexoxy)-4,5-dihydroxy-6-(hydroxymethyl)thian-3-yl]acetamide
CID 90473050
N-[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 58852887
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 90352171

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)thian-3-yl]propanamide?
The IUPAC name of N-[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)thian-3-yl]propanamide (CID 126705030) is N-[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)thian-3-yl]propanamide.
What is the SMILES notation for N-[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)thian-3-yl]propanamide?
The canonical SMILES for N-[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)thian-3-yl]propanamide is CCC(=O)NC1C(O)SC(CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)thian-3-yl]propanamide?
The InChIKey is UNLHUKQKDGCFCK-TXTXQXFASA-N. The full InChI is InChI=1S/C9H17NO5S/c1-2-5(12)10-6-8(14)7(13)4(3-11)16-9(6)15/h4,6-9,11,13-15H,2-3H2,1H3,(H,10,12)/t4?,6?,7-,8-,9?/m1/s1.
What are the key properties of N-[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)thian-3-yl]propanamide?
N-[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)thian-3-yl]propanamide has a molecular weight of 251.30 g/mol, XLogP of -1.97, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)thian-3-yl]propanamide is sourced from PubChem (CID 126705030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).