(3S)-3-acetamido-2-hydroxy-4-(methylamino)-4-oxobutanoic acid

C7H12N2O5 — CID 144619182

IUPAC(3S)-3-acetamido-2-hydroxy-4-(methylamino)-4-oxobutanoic acid
SMILESCNC(=O)[C@@H](NC(C)=O)C(O)C(=O)O
InChIInChI=1S/C7H12N2O5/c1-3(10)9-4(6(12)8-2)5(11)7(13)14/h4-5,11H,1-2H3,(H,8,12)(H,9,10)(H,13,14)/t4-,5?/m0/s1
InChIKeyBZQPNCOYZQFUJP-ROLXFIACSA-N
MW204.18 g/mol
LogP-2.32
Rot. Bonds4

About (3S)-3-acetamido-2-hydroxy-4-(methylamino)-4-oxobutanoic acid

(3S)-3-acetamido-2-hydroxy-4-(methylamino)-4-oxobutanoic acid (PubChem CID 144619182) has the molecular formula C7H12N2O5 and a molecular weight of 204.18 g/mol. Its IUPAC name is (3S)-3-acetamido-2-hydroxy-4-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-2-hydroxy-4-(methylamino)-4-oxobutanoic acid
PubChem CID144619182
Molecular FormulaC7H12N2O5
Molecular Weight204.18 g/mol
Exact Mass204.07
IUPAC Name(3S)-3-acetamido-2-hydroxy-4-(methylamino)-4-oxobutanoic acid
SMILESCNC(=O)[C@@H](NC(C)=O)C(O)C(=O)O
InChIInChI=1S/C7H12N2O5/c1-3(10)9-4(6(12)8-2)5(11)7(13)14/h4-5,11H,1-2H3,(H,8,12)(H,9,10)(H,13,14)/t4-,5?/m0/s1
InChIKeyBZQPNCOYZQFUJP-ROLXFIACSA-N
XLogP-2.32
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-2.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-acetamido-3-hydroxy-N-methylbutanamide
CID 130699535
2,3-dihydroxy-4-(methylamino)-4-oxobutanoic acid
CID 59089626
(2S,3R)-2-hydroxy-3-(methylamino)butanedioic acid
CID 170652608
(2R,3S)-2-acetamido-3-hydroxybutanoic acid
CID 11062687
(3S)-2-hydroxy-3-(methylamino)butanedioic acid;hydrochloride
CID 88679136
2,3-dihydroxy-N,N'-dimethylbutanediamide
CID 5168238
N-(1-hydroxyethyl)acetamide;2-hydroxy-N-methylpropanamide
CID 162255629
[(2R,3S)-3-acetamido-4-(methylamino)-4-oxobutan-2-yl] dihydrogen phosphate
CID 102038450
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 101151664
3-acetamido-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobutanoic acid
CID 12945659
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 71361060
(2R)-2-acetamido-2-(methylcarbamoylamino)acetic acid
CID 94065255

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-2-hydroxy-4-(methylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-acetamido-2-hydroxy-4-(methylamino)-4-oxobutanoic acid (CID 144619182) is (3S)-3-acetamido-2-hydroxy-4-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-acetamido-2-hydroxy-4-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-acetamido-2-hydroxy-4-(methylamino)-4-oxobutanoic acid is CNC(=O)[C@@H](NC(C)=O)C(O)C(=O)O.
What is the InChIKey of (3S)-3-acetamido-2-hydroxy-4-(methylamino)-4-oxobutanoic acid?
The InChIKey is BZQPNCOYZQFUJP-ROLXFIACSA-N. The full InChI is InChI=1S/C7H12N2O5/c1-3(10)9-4(6(12)8-2)5(11)7(13)14/h4-5,11H,1-2H3,(H,8,12)(H,9,10)(H,13,14)/t4-,5?/m0/s1.
What are the key properties of (3S)-3-acetamido-2-hydroxy-4-(methylamino)-4-oxobutanoic acid?
(3S)-3-acetamido-2-hydroxy-4-(methylamino)-4-oxobutanoic acid has a molecular weight of 204.18 g/mol, XLogP of -2.32, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-2-hydroxy-4-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 144619182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).