(2S,3R)-3-hydroxy-N-methyl-2-(prop-2-enoylamino)butanamide

C8H14N2O3 — CID 122467952

IUPAC(2S,3R)-3-hydroxy-N-methyl-2-(prop-2-enoylamino)butanamide
SMILESC=CC(=O)N[C@H](C(=O)NC)[C@@H](C)O
InChIInChI=1S/C8H14N2O3/c1-4-6(12)10-7(5(2)11)8(13)9-3/h4-5,7,11H,1H2,2-3H3,(H,9,13)(H,10,12)/t5-,7+/m1/s1
InChIKeyYYRNPVKRAWOXDA-VDTYLAMSSA-N
MW186.21 g/mol
LogP-1.22
Rot. Bonds4

About (2S,3R)-3-hydroxy-N-methyl-2-(prop-2-enoylamino)butanamide

(2S,3R)-3-hydroxy-N-methyl-2-(prop-2-enoylamino)butanamide (PubChem CID 122467952) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-N-methyl-2-(prop-2-enoylamino)butanamide.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-N-methyl-2-(prop-2-enoylamino)butanamide
PubChem CID122467952
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name(2S,3R)-3-hydroxy-N-methyl-2-(prop-2-enoylamino)butanamide
SMILESC=CC(=O)N[C@H](C(=O)NC)[C@@H](C)O
InChIInChI=1S/C8H14N2O3/c1-4-6(12)10-7(5(2)11)8(13)9-3/h4-5,7,11H,1H2,2-3H3,(H,9,13)(H,10,12)/t5-,7+/m1/s1
InChIKeyYYRNPVKRAWOXDA-VDTYLAMSSA-N
XLogP-1.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2-acetamido-3-hydroxy-N-prop-2-enylbutanamide
CID 146035932
(2S,3R)-2-acetamido-3-hydroxybutanamide
CID 91622372
N-ethyl-2-(ethylamino)-3-hydroxybutanamide
CID 170848809
2-Acetamido-3-hydroxybutanamide
CID 21718832
2-acetamido-3-hydroxy-N-methylbutanamide
CID 21720369
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methylprop-2-enamide
CID 53732455
(2S)-3-hydroxy-2-(prop-2-enoylamino)propanamide
CID 54552922
(2S,3R)-3-hydroxy-N-methyl-2-(methylamino)-N-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]butanamide
CID 57765106
3-Hydroxy-2-(prop-2-enoylamino)propanamide
CID 76102945
2-(4-Aminobutanoylamino)-3-hydroxybutanamide
CID 84013062
(2S,3R)-3-hydroxy-2-(propanoylamino)butanamide
CID 87651893
Gly-Thr-NH2
CID 87899755

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-N-methyl-2-(prop-2-enoylamino)butanamide?
The IUPAC name of (2S,3R)-3-hydroxy-N-methyl-2-(prop-2-enoylamino)butanamide (CID 122467952) is (2S,3R)-3-hydroxy-N-methyl-2-(prop-2-enoylamino)butanamide.
What is the SMILES notation for (2S,3R)-3-hydroxy-N-methyl-2-(prop-2-enoylamino)butanamide?
The canonical SMILES for (2S,3R)-3-hydroxy-N-methyl-2-(prop-2-enoylamino)butanamide is C=CC(=O)N[C@H](C(=O)NC)[C@@H](C)O.
What is the InChIKey of (2S,3R)-3-hydroxy-N-methyl-2-(prop-2-enoylamino)butanamide?
The InChIKey is YYRNPVKRAWOXDA-VDTYLAMSSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-4-6(12)10-7(5(2)11)8(13)9-3/h4-5,7,11H,1H2,2-3H3,(H,9,13)(H,10,12)/t5-,7+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-N-methyl-2-(prop-2-enoylamino)butanamide?
(2S,3R)-3-hydroxy-N-methyl-2-(prop-2-enoylamino)butanamide has a molecular weight of 186.21 g/mol, XLogP of -1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-N-methyl-2-(prop-2-enoylamino)butanamide is sourced from PubChem (CID 122467952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).