2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid

C10H18N2O3 — CID 79277867

IUPAC2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid
SMILESC=CCNCC(=O)NCC(CC)C(=O)O
InChIInChI=1S/C10H18N2O3/c1-3-5-11-7-9(13)12-6-8(4-2)10(14)15/h3,8,11H,1,4-7H2,2H3,(H,12,13)(H,14,15)
InChIKeyYHBVYCMSRBGMLP-UHFFFAOYSA-N
MW214.26 g/mol
LogP-0.01
Rot. Bonds8

About 2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid

2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid (PubChem CID 79277867) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid
PubChem CID79277867
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid
SMILESC=CCNCC(=O)NCC(CC)C(=O)O
InChIInChI=1S/C10H18N2O3/c1-3-5-11-7-9(13)12-6-8(4-2)10(14)15/h3,8,11H,1,4-7H2,2H3,(H,12,13)(H,14,15)
InChIKeyYHBVYCMSRBGMLP-UHFFFAOYSA-N
XLogP-0.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(Prop-2-enoylamino)methyl]butanoic acid
CID 19706109
1-[2-Oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 54095787
(3S)-3-(2-acetamidopent-4-enoylamino)butanoic acid
CID 58637736
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
CID 87118833
2-[[[2-(Propanoylamino)acetyl]amino]methyl]butanoic acid
CID 87170978
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(prop-2-enoylamino)butanoyl]amino]butanoic acid
CID 101953410
(3S)-2,2-dimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid
CID 129120104
2-Methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
CID 138736804
3-(2-Aminopent-4-enoylamino)butanoic acid;ethane
CID 142982550
3-[2-(Ethylamino)pent-4-enoylamino]propanoic acid
CID 142982562
(E)-2-(aminomethyl)-6-(propanoylamino)hex-4-enoic acid
CID 144112998
1-[[[2-(2,5-Dihydropyrrol-1-yl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 145215722

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid?
The IUPAC name of 2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid (CID 79277867) is 2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid is C=CCNCC(=O)NCC(CC)C(=O)O.
What is the InChIKey of 2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid?
The InChIKey is YHBVYCMSRBGMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-3-5-11-7-9(13)12-6-8(4-2)10(14)15/h3,8,11H,1,4-7H2,2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid?
2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid has a molecular weight of 214.26 g/mol, XLogP of -0.01, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid is sourced from PubChem (CID 79277867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).