(2S)-3-methyl-2-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid

C10H16N2O4 — CID 156867689

IUPAC(2S)-3-methyl-2-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid
SMILESC=CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C10H16N2O4/c1-4-7(13)11-5-8(14)12-9(6(2)3)10(15)16/h4,6,9H,1,5H2,2-3H3,(H,11,13)(H,12,14)(H,15,16)/t9-/m0/s1
InChIKeyFJDQRGQLGGPXQR-VIFPVBQESA-N
MW228.25 g/mol
LogP-0.49
Rot. Bonds6

About (2S)-3-methyl-2-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid

(2S)-3-methyl-2-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid (PubChem CID 156867689) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid
PubChem CID156867689
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name(2S)-3-methyl-2-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid
SMILESC=CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C10H16N2O4/c1-4-7(13)11-5-8(14)12-9(6(2)3)10(15)16/h4,6,9H,1,5H2,2-3H3,(H,11,13)(H,12,14)(H,15,16)/t9-/m0/s1
InChIKeyFJDQRGQLGGPXQR-VIFPVBQESA-N
XLogP-0.49
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.49
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

Ala-Val
CID 96799
Glycyl-alanyl-valine
CID 129439
2-[[2-[(2-Amino-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 235009
Antibiotic A 19009
CID 6439822
(2S)-2-{[(2S)-3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-2-azaniumylpropanoyl]amino}-3-methylbutanoate
CID 86583459
dapdiamide C
CID 45379389
dapdiamide A
CID 45380223
DL-Ala-DL-Val
CID 137276
dapdiamide B
CID 45379388
Glycyl-glycyl-valine
CID 193555
Valyl-valyl-valine
CID 7020215
(2R)-2-(2-acetamidoacetamido)-3-methylbutanoic acid
CID 28215910

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid (CID 156867689) is (2S)-3-methyl-2-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid is C=CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid?
The InChIKey is FJDQRGQLGGPXQR-VIFPVBQESA-N. The full InChI is InChI=1S/C10H16N2O4/c1-4-7(13)11-5-8(14)12-9(6(2)3)10(15)16/h4,6,9H,1,5H2,2-3H3,(H,11,13)(H,12,14)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid?
(2S)-3-methyl-2-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid has a molecular weight of 228.25 g/mol, XLogP of -0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid is sourced from PubChem (CID 156867689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).