N-[(2S)-2-hydroxypropyl]-3-oxobutanamide

C7H13NO3 — CID 107856858

IUPACN-[(2S)-2-hydroxypropyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NC[C@H](C)O
InChIInChI=1S/C7H13NO3/c1-5(9)3-7(11)8-4-6(2)10/h6,10H,3-4H2,1-2H3,(H,8,11)/t6-/m0/s1
InChIKeyVLLTUANDBLPWFQ-LURJTMIESA-N
MW159.18 g/mol
LogP-0.54
Rot. Bonds4

About N-[(2S)-2-hydroxypropyl]-3-oxobutanamide

N-[(2S)-2-hydroxypropyl]-3-oxobutanamide (PubChem CID 107856858) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is N-[(2S)-2-hydroxypropyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxypropyl]-3-oxobutanamide
PubChem CID107856858
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC NameN-[(2S)-2-hydroxypropyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NC[C@H](C)O
InChIInChI=1S/C7H13NO3/c1-5(9)3-7(11)8-4-6(2)10/h6,10H,3-4H2,1-2H3,(H,8,11)/t6-/m0/s1
InChIKeyVLLTUANDBLPWFQ-LURJTMIESA-N
XLogP-0.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxy-2-methylpropyl)-3-oxobutanamide
CID 65036532
2-bromo-N-(2-hydroxypropyl)acetamide
CID 63679537
N-[(2S)-2-hydroxypropyl]-4-methylpentanamide
CID 83030953
[2-(2-hydroxypropylamino)-2-oxoethyl] acetate
CID 53418750
N-(2-methyl-3-methylsulfanylpropyl)-3-oxobutanamide
CID 63960200
3-chloro-N-(2-hydroxypropyl)propanamide
CID 59011978
N'-hydroxy-N-(2-hydroxypropyl)butanediamide
CID 86244799
N-(2-hydroxypropyl)-2-propan-2-ylsulfanylacetamide
CID 43418189
N-[(2S)-2-hydroxypropyl]-3-methylpentanamide
CID 104982256
N-(2-hydroxypropyl)-3-methylpentanamide
CID 114875363
2-(tert-butylamino)-N-[(2R)-2-hydroxypropyl]acetamide
CID 103884721
4-amino-N-[(2S)-2-hydroxypropyl]-3-methylbutanamide
CID 107221231

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxypropyl]-3-oxobutanamide?
The IUPAC name of N-[(2S)-2-hydroxypropyl]-3-oxobutanamide (CID 107856858) is N-[(2S)-2-hydroxypropyl]-3-oxobutanamide.
What is the SMILES notation for N-[(2S)-2-hydroxypropyl]-3-oxobutanamide?
The canonical SMILES for N-[(2S)-2-hydroxypropyl]-3-oxobutanamide is CC(=O)CC(=O)NC[C@H](C)O.
What is the InChIKey of N-[(2S)-2-hydroxypropyl]-3-oxobutanamide?
The InChIKey is VLLTUANDBLPWFQ-LURJTMIESA-N. The full InChI is InChI=1S/C7H13NO3/c1-5(9)3-7(11)8-4-6(2)10/h6,10H,3-4H2,1-2H3,(H,8,11)/t6-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxypropyl]-3-oxobutanamide?
N-[(2S)-2-hydroxypropyl]-3-oxobutanamide has a molecular weight of 159.18 g/mol, XLogP of -0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxypropyl]-3-oxobutanamide is sourced from PubChem (CID 107856858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).