(2S)-2-acetamido-4-hydroxybutanoic acid;N-[(3S)-2-oxooxolan-3-yl]acetamide

C12H20N2O7 — CID 163865606

IUPAC(2S)-2-acetamido-4-hydroxybutanoic acid;N-[(3S)-2-oxooxolan-3-yl]acetamide
SMILESCC(=O)N[C@@H](CCO)C(=O)O.CC(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C6H11NO4.C6H9NO3/c1-4(9)7-5(2-3-8)6(10)11;1-4(8)7-5-2-3-10-6(5)9/h5,8H,2-3H2,1H3,(H,7,9)(H,10,11);5H,2-3H2,1H3,(H,7,8)/t2*5-/m00/s1
InChIKeyPGISXSIDJAPUJT-ZLELNMGESA-N
MW304.30 g/mol
LogP-1.60
Rot. Bonds5

About (2S)-2-acetamido-4-hydroxybutanoic acid;N-[(3S)-2-oxooxolan-3-yl]acetamide

(2S)-2-acetamido-4-hydroxybutanoic acid;N-[(3S)-2-oxooxolan-3-yl]acetamide (PubChem CID 163865606) has the molecular formula C12H20N2O7 and a molecular weight of 304.30 g/mol. Its IUPAC name is (2S)-2-acetamido-4-hydroxybutanoic acid;N-[(3S)-2-oxooxolan-3-yl]acetamide.

Molecular Properties

Compound Name(2S)-2-acetamido-4-hydroxybutanoic acid;N-[(3S)-2-oxooxolan-3-yl]acetamide
PubChem CID163865606
Molecular FormulaC12H20N2O7
Molecular Weight304.30 g/mol
Exact Mass304.13
IUPAC Name(2S)-2-acetamido-4-hydroxybutanoic acid;N-[(3S)-2-oxooxolan-3-yl]acetamide
SMILESCC(=O)N[C@@H](CCO)C(=O)O.CC(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C6H11NO4.C6H9NO3/c1-4(9)7-5(2-3-8)6(10)11;1-4(8)7-5-2-3-10-6(5)9/h5,8H,2-3H2,1H3,(H,7,9)(H,10,11);5H,2-3H2,1H3,(H,7,8)/t2*5-/m00/s1
InChIKeyPGISXSIDJAPUJT-ZLELNMGESA-N
XLogP-1.60
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 5-1.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-oxooxolan-3-yl)amino]propanoic acid
CID 14819286
2-methyl-N-(2-oxooxolan-3-yl)propanamide
CID 23020667
2,3-dimethyl-4-oxo-4-[(2-oxooxolan-3-yl)amino]but-2-enoic acid
CID 77067252
(2S)-2-acetamido-3-(2-oxocyclopentyl)propanoic acid
CID 69083438
(2R)-4-hydroxy-2-(oxan-4-ylcarbamoylamino)butanoic acid
CID 107826347
(2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005796
(2S)-2-[(2-oxooxolan-3-yl)amino]-3-phenylpropanoic acid
CID 18635454
3-methyl-N-(2-oxooxolan-3-yl)pentanamide
CID 59157424
4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]but-2-enoic acid
CID 91335090
6-oxo-6-[(2-oxooxolan-3-yl)amino]hexanoic acid
CID 65418345
methane;3-oxo-N-(2-oxooxolan-3-yl)pentanamide
CID 159463313
4-hydroxy-2-[(2-methylcyclopentyl)carbamoylamino]butanoic acid
CID 55173209

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-hydroxybutanoic acid;N-[(3S)-2-oxooxolan-3-yl]acetamide?
The IUPAC name of (2S)-2-acetamido-4-hydroxybutanoic acid;N-[(3S)-2-oxooxolan-3-yl]acetamide (CID 163865606) is (2S)-2-acetamido-4-hydroxybutanoic acid;N-[(3S)-2-oxooxolan-3-yl]acetamide.
What is the SMILES notation for (2S)-2-acetamido-4-hydroxybutanoic acid;N-[(3S)-2-oxooxolan-3-yl]acetamide?
The canonical SMILES for (2S)-2-acetamido-4-hydroxybutanoic acid;N-[(3S)-2-oxooxolan-3-yl]acetamide is CC(=O)N[C@@H](CCO)C(=O)O.CC(=O)N[C@H]1CCOC1=O.
What is the InChIKey of (2S)-2-acetamido-4-hydroxybutanoic acid;N-[(3S)-2-oxooxolan-3-yl]acetamide?
The InChIKey is PGISXSIDJAPUJT-ZLELNMGESA-N. The full InChI is InChI=1S/C6H11NO4.C6H9NO3/c1-4(9)7-5(2-3-8)6(10)11;1-4(8)7-5-2-3-10-6(5)9/h5,8H,2-3H2,1H3,(H,7,9)(H,10,11);5H,2-3H2,1H3,(H,7,8)/t2*5-/m00/s1.
What are the key properties of (2S)-2-acetamido-4-hydroxybutanoic acid;N-[(3S)-2-oxooxolan-3-yl]acetamide?
(2S)-2-acetamido-4-hydroxybutanoic acid;N-[(3S)-2-oxooxolan-3-yl]acetamide has a molecular weight of 304.30 g/mol, XLogP of -1.60, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-hydroxybutanoic acid;N-[(3S)-2-oxooxolan-3-yl]acetamide is sourced from PubChem (CID 163865606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).