2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid

C30H51N3O12 — CID 164953178

IUPAC2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid
SMILESC=CCOC(=O)N(C)CC(C)(C)C(=O)O.C=CCOC(=O)N(C)CC(C)(C)C(=O)O.C=CCOC(=O)N(C)CC(C)(C)C(=O)O
InChIInChI=1S/3C10H17NO4/c3*1-5-6-15-9(14)11(4)7-10(2,3)8(12)13/h3*5H,1,6-7H2,2-4H3,(H,12,13)
InChIKeyAURSJFBNLOXUOO-UHFFFAOYSA-N
MW645.75 g/mol
LogP4.05
Rot. Bonds15

About 2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid

2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid (PubChem CID 164953178) has the molecular formula C30H51N3O12 and a molecular weight of 645.75 g/mol. Its IUPAC name is 2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid
PubChem CID164953178
Molecular FormulaC30H51N3O12
Molecular Weight645.75 g/mol
Exact Mass645.35
IUPAC Name2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid
SMILESC=CCOC(=O)N(C)CC(C)(C)C(=O)O.C=CCOC(=O)N(C)CC(C)(C)C(=O)O.C=CCOC(=O)N(C)CC(C)(C)C(=O)O
InChIInChI=1S/3C10H17NO4/c3*1-5-6-15-9(14)11(4)7-10(2,3)8(12)13/h3*5H,1,6-7H2,2-4H3,(H,12,13)
InChIKeyAURSJFBNLOXUOO-UHFFFAOYSA-N
XLogP4.05
TPSA200.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.75
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid;sulfane
CID 159516913
2,2-dimethyl-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid
CID 167656889
fermium;2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]-2-(oxomethylamino)propanoic acid
CID 171810743
ethane;prop-2-enyl N-ethyl-N-methylcarbamate
CID 142891984
prop-2-enyl N-(5-hydroxypentyl)-N-methylcarbamate
CID 107202841
prop-2-enyl N,N-bis(hydroxymethyl)carbamate
CID 54415471
prop-2-enyl N-methyl-N-(oxiran-2-ylmethyl)carbamate
CID 59768322
prop-2-enyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(2-methyl-2-sulfanylpropyl)carbamate
CID 174555964
3-[formyl(methyl)amino]-2,2-dimethylpropanoic acid
CID 154708185
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(methylamino)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid
CID 158402535
prop-2-enyl 2,2-dimethylbutanoate
CID 18714422
2,2-bis(prop-2-enoxycarbonylamino)propanoic acid
CID 88657328

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid (CID 164953178) is 2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid is C=CCOC(=O)N(C)CC(C)(C)C(=O)O.C=CCOC(=O)N(C)CC(C)(C)C(=O)O.C=CCOC(=O)N(C)CC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid?
The InChIKey is AURSJFBNLOXUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H17NO4/c3*1-5-6-15-9(14)11(4)7-10(2,3)8(12)13/h3*5H,1,6-7H2,2-4H3,(H,12,13).
What are the key properties of 2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid?
2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid has a molecular weight of 645.75 g/mol, XLogP of 4.05, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 164953178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).