2-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]acetic acid

C9H16N2O3 — CID 43442217

IUPAC2-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]acetic acid
SMILESC=CCNC(=O)C(C)N(C)CC(=O)O
InChIInChI=1S/C9H16N2O3/c1-4-5-10-9(14)7(2)11(3)6-8(12)13/h4,7H,1,5-6H2,2-3H3,(H,10,14)(H,12,13)
InChIKeyNJBRSZYHDBOMQJ-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.31
Rot. Bonds6

About 2-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]acetic acid

2-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]acetic acid (PubChem CID 43442217) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]acetic acid
PubChem CID43442217
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name2-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]acetic acid
SMILESC=CCNC(=O)C(C)N(C)CC(=O)O
InChIInChI=1S/C9H16N2O3/c1-4-5-10-9(14)7(2)11(3)6-8(12)13/h4,7H,1,5-6H2,2-3H3,(H,10,14)(H,12,13)
InChIKeyNJBRSZYHDBOMQJ-UHFFFAOYSA-N
XLogP-0.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(2R)-2-(prop-2-enoylamino)propanoyl]amino]propanoic acid
CID 91053745
N-acetyl-d-methylalanyl-d-alanine
CID 129803264
acryloyl-Ala-Ala-Ala-Ala-Gly-OH
CID 146165365
2-[[1-Oxo-1-(prop-2-enylamino)propan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258845
2-[[2-[Bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790556
3,3,3-Trifluoro-2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid
CID 79791178
2-[(2-Aminoacetyl)amino]but-3-enoic acid
CID 306117
2-[2-(2-Methylprop-2-enoylamino)propanoylamino]propanoic acid
CID 20493958
1-Carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
CID 22413876
Carboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
CID 22706909
(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoic acid
CID 54174420
2-[2-(1,4,7,10-Tetrazacyclododec-1-yl)propanoylamino]acetic acid
CID 57071289

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]acetic acid?
The IUPAC name of 2-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]acetic acid (CID 43442217) is 2-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]acetic acid is C=CCNC(=O)C(C)N(C)CC(=O)O.
What is the InChIKey of 2-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]acetic acid?
The InChIKey is NJBRSZYHDBOMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-4-5-10-9(14)7(2)11(3)6-8(12)13/h4,7H,1,5-6H2,2-3H3,(H,10,14)(H,12,13).
What are the key properties of 2-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]acetic acid?
2-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]acetic acid has a molecular weight of 200.24 g/mol, XLogP of -0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]acetic acid is sourced from PubChem (CID 43442217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).