propan-2-yl (2S)-2-acetamido-4-hydroxybutanoate

C9H17NO4 — CID 87894989

IUPACpropan-2-yl (2S)-2-acetamido-4-hydroxybutanoate
SMILESCC(=O)N[C@@H](CCO)C(=O)OC(C)C
InChIInChI=1S/C9H17NO4/c1-6(2)14-9(13)8(4-5-11)10-7(3)12/h6,8,11H,4-5H2,1-3H3,(H,10,12)/t8-/m0/s1
InChIKeyIKTWSFIGVBUKBS-QMMMGPOBSA-N
MW203.24 g/mol
LogP-0.17
Rot. Bonds5

About propan-2-yl (2S)-2-acetamido-4-hydroxybutanoate

propan-2-yl (2S)-2-acetamido-4-hydroxybutanoate (PubChem CID 87894989) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is propan-2-yl (2S)-2-acetamido-4-hydroxybutanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-acetamido-4-hydroxybutanoate
PubChem CID87894989
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Namepropan-2-yl (2S)-2-acetamido-4-hydroxybutanoate
SMILESCC(=O)N[C@@H](CCO)C(=O)OC(C)C
InChIInChI=1S/C9H17NO4/c1-6(2)14-9(13)8(4-5-11)10-7(3)12/h6,8,11H,4-5H2,1-3H3,(H,10,12)/t8-/m0/s1
InChIKeyIKTWSFIGVBUKBS-QMMMGPOBSA-N
XLogP-0.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl (2S)-2-acetamidopentanoate
CID 90680449
propan-2-yl 2-acetamido-3-hydroxypropanoate
CID 75094884
propan-2-yl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 87112681
(3S)-3-acetamido-4-oxo-4-propan-2-yloxybutanoic acid
CID 71355612
propan-2-yl (2R)-2-acetamidopropanoate
CID 165357542
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
N-(4-hydroxybutan-2-yl)acetamide
CID 20609978
1-propan-2-yloxyethyl 2-acetamido-3-sulfanylpropanoate
CID 163263944
(2R)-2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid
CID 46780019
N-[(3S,4E)-4-ethenyl-1-hydroxyhepta-4,6-dien-3-yl]acetamide
CID 142183456
2-acetamido-3-[(4-hydroxy-2-methylbutyl)amino]propanoic acid
CID 66107045

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-acetamido-4-hydroxybutanoate?
The IUPAC name of propan-2-yl (2S)-2-acetamido-4-hydroxybutanoate (CID 87894989) is propan-2-yl (2S)-2-acetamido-4-hydroxybutanoate.
What is the SMILES notation for propan-2-yl (2S)-2-acetamido-4-hydroxybutanoate?
The canonical SMILES for propan-2-yl (2S)-2-acetamido-4-hydroxybutanoate is CC(=O)N[C@@H](CCO)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-acetamido-4-hydroxybutanoate?
The InChIKey is IKTWSFIGVBUKBS-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO4/c1-6(2)14-9(13)8(4-5-11)10-7(3)12/h6,8,11H,4-5H2,1-3H3,(H,10,12)/t8-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-acetamido-4-hydroxybutanoate?
propan-2-yl (2S)-2-acetamido-4-hydroxybutanoate has a molecular weight of 203.24 g/mol, XLogP of -0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-acetamido-4-hydroxybutanoate is sourced from PubChem (CID 87894989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).