(3S)-3-acetamido-4-oxo-4-propan-2-yloxybutanoic acid

C9H15NO5 — CID 71355612

IUPAC(3S)-3-acetamido-4-oxo-4-propan-2-yloxybutanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)OC(C)C
InChIInChI=1S/C9H15NO5/c1-5(2)15-9(14)7(4-8(12)13)10-6(3)11/h5,7H,4H2,1-3H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyNTGNEDMQRHQHAM-ZETCQYMHSA-N
MW217.22 g/mol
LogP-0.08
Rot. Bonds5

About (3S)-3-acetamido-4-oxo-4-propan-2-yloxybutanoic acid

(3S)-3-acetamido-4-oxo-4-propan-2-yloxybutanoic acid (PubChem CID 71355612) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is (3S)-3-acetamido-4-oxo-4-propan-2-yloxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-4-oxo-4-propan-2-yloxybutanoic acid
PubChem CID71355612
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name(3S)-3-acetamido-4-oxo-4-propan-2-yloxybutanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)OC(C)C
InChIInChI=1S/C9H15NO5/c1-5(2)15-9(14)7(4-8(12)13)10-6(3)11/h5,7H,4H2,1-3H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyNTGNEDMQRHQHAM-ZETCQYMHSA-N
XLogP-0.08
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-acetamido-3-hydroxypropanoate
CID 75094884
propan-2-yl (2S)-2-acetamido-4-hydroxybutanoate
CID 87894989
propan-2-yl (2S)-2-acetamidopentanoate
CID 90680449
propan-2-yl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 87112681
propan-2-yl (2R)-2-acetamidopropanoate
CID 165357542
tris(2-acetamidobutanedioic acid);phosphane
CID 174666186
1-propan-2-yloxyethyl 2-acetamido-3-sulfanylpropanoate
CID 163263944
dipropan-2-yl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate
CID 14251837
[(2R)-3-methylbutan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate
CID 170446459
1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate
CID 102516667
(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 134579845
(3S)-3-[[(2S)-2-[(2-acetamido-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 155020656

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-4-oxo-4-propan-2-yloxybutanoic acid?
The IUPAC name of (3S)-3-acetamido-4-oxo-4-propan-2-yloxybutanoic acid (CID 71355612) is (3S)-3-acetamido-4-oxo-4-propan-2-yloxybutanoic acid.
What is the SMILES notation for (3S)-3-acetamido-4-oxo-4-propan-2-yloxybutanoic acid?
The canonical SMILES for (3S)-3-acetamido-4-oxo-4-propan-2-yloxybutanoic acid is CC(=O)N[C@@H](CC(=O)O)C(=O)OC(C)C.
What is the InChIKey of (3S)-3-acetamido-4-oxo-4-propan-2-yloxybutanoic acid?
The InChIKey is NTGNEDMQRHQHAM-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15NO5/c1-5(2)15-9(14)7(4-8(12)13)10-6(3)11/h5,7H,4H2,1-3H3,(H,10,11)(H,12,13)/t7-/m0/s1.
What are the key properties of (3S)-3-acetamido-4-oxo-4-propan-2-yloxybutanoic acid?
(3S)-3-acetamido-4-oxo-4-propan-2-yloxybutanoic acid has a molecular weight of 217.22 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-4-oxo-4-propan-2-yloxybutanoic acid is sourced from PubChem (CID 71355612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).