4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid

C10H18N2O3 — CID 43473374

IUPAC4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
SMILESC=CCNC(=O)C(C)NCCCC(=O)O
InChIInChI=1S/C10H18N2O3/c1-3-6-12-10(15)8(2)11-7-4-5-9(13)14/h3,8,11H,1,4-7H2,2H3,(H,12,15)(H,13,14)
InChIKeyYZQSRTRYSHRLPK-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.13
Rot. Bonds8

About 4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid

4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid (PubChem CID 43473374) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
PubChem CID43473374
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
SMILESC=CCNC(=O)C(C)NCCCC(=O)O
InChIInChI=1S/C10H18N2O3/c1-3-6-12-10(15)8(2)11-7-4-5-9(13)14/h3,8,11H,1,4-7H2,2H3,(H,12,15)(H,13,14)
InChIKeyYZQSRTRYSHRLPK-UHFFFAOYSA-N
XLogP0.13
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 ≤ 50.13
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

4-((1-Amino-1-oxobutan-2-yl)amino)butanoic acid
CID 9899045
4-[[(2R)-1-amino-1-oxobutan-2-yl]amino]butanoic acid
CID 18609898
(S)-4-((1-amino-1-oxobutan-2-yl)amino)butanoic acid
CID 18609900
(3S)-4-amino-4-oxo-3-(prop-2-enylamino)butanoic acid
CID 53965358
(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
[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylcarbamic acid
CID 87757841
(4S)-5-oxo-4,5-bis(prop-2-enylamino)pentanoic acid
CID 88058653
3-(Dimethylamino)-4-(prop-2-enylamino)butanoic acid
CID 88169968
2-(2-Acetamidopent-4-enoylamino)propanoic acid
CID 91159990
4-[[1-(3-Carboxypropylamino)-1-oxopropan-2-yl]amino]butanoic acid
CID 117745746
4-[[2-[3-(2-Methylprop-2-enoylamino)propylamino]-2-oxoacetyl]amino]butanoic acid
CID 129156825

Frequently Asked Questions

What is the IUPAC name of 4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid?
The IUPAC name of 4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid (CID 43473374) is 4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid is C=CCNC(=O)C(C)NCCCC(=O)O.
What is the InChIKey of 4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid?
The InChIKey is YZQSRTRYSHRLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-3-6-12-10(15)8(2)11-7-4-5-9(13)14/h3,8,11H,1,4-7H2,2H3,(H,12,15)(H,13,14).
What are the key properties of 4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid?
4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid has a molecular weight of 214.26 g/mol, XLogP of 0.13, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid is sourced from PubChem (CID 43473374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).