(2R)-3-methyl-2-(prop-2-enoylamino)butanoic acid

C8H13NO3 — CID 40607688

IUPAC(2R)-3-methyl-2-(prop-2-enoylamino)butanoic acid
SMILESC=CC(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C8H13NO3/c1-4-6(10)9-7(5(2)3)8(11)12/h4-5,7H,1H2,2-3H3,(H,9,10)(H,11,12)/t7-/m1/s1
InChIKeyUHWCAAMSQLMQKV-SSDOTTSWSA-N
MW171.20 g/mol
LogP0.40
Rot. Bonds4

About (2R)-3-methyl-2-(prop-2-enoylamino)butanoic acid

(2R)-3-methyl-2-(prop-2-enoylamino)butanoic acid (PubChem CID 40607688) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (2R)-3-methyl-2-(prop-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-(prop-2-enoylamino)butanoic acid
PubChem CID40607688
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(2R)-3-methyl-2-(prop-2-enoylamino)butanoic acid
SMILESC=CC(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C8H13NO3/c1-4-6(10)9-7(5(2)3)8(11)12/h4-5,7H,1H2,2-3H3,(H,9,10)(H,11,12)/t7-/m1/s1
InChIKeyUHWCAAMSQLMQKV-SSDOTTSWSA-N
XLogP0.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Acetyl-L-valine
CID 66789
N-acetyl-D-valine
CID 76475
N-Acetylvaline
CID 227752
dapdiamide A
CID 45380223
N-acryloyl-L-alanine
CID 10419296
n-Acryloylalanine
CID 240000
Dapdiamide D
CID 45379390
3-Methyl-2-(2-methylpropanamido)butanoic acid
CID 16773342
N-Propionyl-L-valine
CID 192971
3-Methyl-2-propanamidobutanoic acid
CID 4157315
Methacrylyl-DL-valine
CID 10130263
N-methacryl-oyl-l-leucine
CID 18649319

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-(prop-2-enoylamino)butanoic acid?
The IUPAC name of (2R)-3-methyl-2-(prop-2-enoylamino)butanoic acid (CID 40607688) is (2R)-3-methyl-2-(prop-2-enoylamino)butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-(prop-2-enoylamino)butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-(prop-2-enoylamino)butanoic acid is C=CC(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-3-methyl-2-(prop-2-enoylamino)butanoic acid?
The InChIKey is UHWCAAMSQLMQKV-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-6(10)9-7(5(2)3)8(11)12/h4-5,7H,1H2,2-3H3,(H,9,10)(H,11,12)/t7-/m1/s1.
What are the key properties of (2R)-3-methyl-2-(prop-2-enoylamino)butanoic acid?
(2R)-3-methyl-2-(prop-2-enoylamino)butanoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-(prop-2-enoylamino)butanoic acid is sourced from PubChem (CID 40607688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).