(2R)-2-acetamido-3-formyl-2-(sulfanylmethyl)pentanoic acid

C9H15NO4S — CID 123799566

IUPAC(2R)-2-acetamido-3-formyl-2-(sulfanylmethyl)pentanoic acid
SMILESCCC(C=O)[C@@](CS)(NC(C)=O)C(=O)O
InChIInChI=1S/C9H15NO4S/c1-3-7(4-11)9(5-15,8(13)14)10-6(2)12/h4,7,15H,3,5H2,1-2H3,(H,10,12)(H,13,14)/t7?,9-/m1/s1
InChIKeyUEBVJKXVGCVHMS-NHSZFOGYSA-N
MW233.29 g/mol
LogP0.10
Rot. Bonds6

About (2R)-2-acetamido-3-formyl-2-(sulfanylmethyl)pentanoic acid

(2R)-2-acetamido-3-formyl-2-(sulfanylmethyl)pentanoic acid (PubChem CID 123799566) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is (2R)-2-acetamido-3-formyl-2-(sulfanylmethyl)pentanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-formyl-2-(sulfanylmethyl)pentanoic acid
PubChem CID123799566
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name(2R)-2-acetamido-3-formyl-2-(sulfanylmethyl)pentanoic acid
SMILESCCC(C=O)[C@@](CS)(NC(C)=O)C(=O)O
InChIInChI=1S/C9H15NO4S/c1-3-7(4-11)9(5-15,8(13)14)10-6(2)12/h4,7,15H,3,5H2,1-2H3,(H,10,12)(H,13,14)/t7?,9-/m1/s1
InChIKeyUEBVJKXVGCVHMS-NHSZFOGYSA-N
XLogP0.10
TPSA83.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-2-methylbutanoic acid
CID 71355971
2-acetamido-2-(hydroxymethyl)propanedioic acid
CID 44720603
5-formyl-2,4,4-trimethylheptanoic acid
CID 58489206
2-formylbutanoic acid
CID 13470445
2-(trichloromethyl)butanal
CID 11019634
N-[(2S)-1-oxobutan-2-yl]acetamide
CID 55299338
2-acetamido-2-ethyl-4-methylhexanoic acid
CID 63702394
2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid
CID 87295247
(2R)-2-acetamido-2-[acetamido(methyl)amino]-3-sulfanylpropanoic acid
CID 87085720
2-ethyl-3,3-dimethylpentanal
CID 172617213
diethyl 2-hydroxy-2-[(2S)-1-oxobutan-2-yl]propanedioate
CID 101158832
acetic acid;2-methylbutane
CID 172862544

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-formyl-2-(sulfanylmethyl)pentanoic acid?
The IUPAC name of (2R)-2-acetamido-3-formyl-2-(sulfanylmethyl)pentanoic acid (CID 123799566) is (2R)-2-acetamido-3-formyl-2-(sulfanylmethyl)pentanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-formyl-2-(sulfanylmethyl)pentanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-formyl-2-(sulfanylmethyl)pentanoic acid is CCC(C=O)[C@@](CS)(NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-formyl-2-(sulfanylmethyl)pentanoic acid?
The InChIKey is UEBVJKXVGCVHMS-NHSZFOGYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-3-7(4-11)9(5-15,8(13)14)10-6(2)12/h4,7,15H,3,5H2,1-2H3,(H,10,12)(H,13,14)/t7?,9-/m1/s1.
What are the key properties of (2R)-2-acetamido-3-formyl-2-(sulfanylmethyl)pentanoic acid?
(2R)-2-acetamido-3-formyl-2-(sulfanylmethyl)pentanoic acid has a molecular weight of 233.29 g/mol, XLogP of 0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-formyl-2-(sulfanylmethyl)pentanoic acid is sourced from PubChem (CID 123799566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).