[(2S,5R)-5-[[carboxy(2-methylprop-2-enoyl)amino]methyl]oxolan-2-yl]methyl-(2-methylprop-2-enoyl)carbamic acid

C16H22N2O7 — CID 118692267

IUPAC[(2S,5R)-5-[[carboxy(2-methylprop-2-enoyl)amino]methyl]oxolan-2-yl]methyl-(2-methylprop-2-enoyl)carbamic acid
SMILESC=C(C)C(=O)N(C[C@H]1CC[C@@H](CN(C(=O)O)C(=O)C(=C)C)O1)C(=O)O
InChIInChI=1S/C16H22N2O7/c1-9(2)13(19)17(15(21)22)7-11-5-6-12(25-11)8-18(16(23)24)14(20)10(3)4/h11-12H,1,3,5-8H2,2,4H3,(H,21,22)(H,23,24)/t11-,12+
InChIKeyBKMMJEDXGHNSSL-TXEJJXNPSA-N
MW354.36 g/mol
LogP1.70
Rot. Bonds6

About [(2S,5R)-5-[[carboxy(2-methylprop-2-enoyl)amino]methyl]oxolan-2-yl]methyl-(2-methylprop-2-enoyl)carbamic acid

[(2S,5R)-5-[[carboxy(2-methylprop-2-enoyl)amino]methyl]oxolan-2-yl]methyl-(2-methylprop-2-enoyl)carbamic acid (PubChem CID 118692267) has the molecular formula C16H22N2O7 and a molecular weight of 354.36 g/mol. Its IUPAC name is [(2S,5R)-5-[[carboxy(2-methylprop-2-enoyl)amino]methyl]oxolan-2-yl]methyl-(2-methylprop-2-enoyl)carbamic acid.

Molecular Properties

Compound Name[(2S,5R)-5-[[carboxy(2-methylprop-2-enoyl)amino]methyl]oxolan-2-yl]methyl-(2-methylprop-2-enoyl)carbamic acid
PubChem CID118692267
Molecular FormulaC16H22N2O7
Molecular Weight354.36 g/mol
Exact Mass354.14
IUPAC Name[(2S,5R)-5-[[carboxy(2-methylprop-2-enoyl)amino]methyl]oxolan-2-yl]methyl-(2-methylprop-2-enoyl)carbamic acid
SMILESC=C(C)C(=O)N(C[C@H]1CC[C@@H](CN(C(=O)O)C(=O)C(=C)C)O1)C(=O)O
InChIInChI=1S/C16H22N2O7/c1-9(2)13(19)17(15(21)22)7-11-5-6-12(25-11)8-18(16(23)24)14(20)10(3)4/h11-12H,1,3,5-8H2,2,4H3,(H,21,22)(H,23,24)/t11-,12+
InChIKeyBKMMJEDXGHNSSL-TXEJJXNPSA-N
XLogP1.70
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-[[4-[[ethyl(2-methylprop-2-enoyl)amino]methyl]cyclohexyl]methyl]-2-methylprop-2-enamide
CID 23534016
[(2S,5R)-5-[[acetyl-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]amino]methyl]oxolan-2-yl]methyl propan-2-yl carbonate
CID 163457397
N-[[5-[[methyl(2-methylprop-2-enyl)amino]methyl]oxolan-2-yl]methyl]cyclopropanamine
CID 113498809
N-benzyl-2-methyl-N-prop-1-en-2-ylprop-2-enamide
CID 53235919
N-[[5-(aminomethyl)oxolan-2-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine
CID 62419587
1-[5-(acetyloxymethyl)oxolan-2-yl]ethenyl 2-methylprop-2-enoate
CID 67891878
N-ethyl-2-methyl-N-[[5-(methylaminomethyl)oxolan-2-yl]methyl]prop-2-en-1-amine
CID 62418405
N-benzyl-2,2-dimethyl-N-(2-methylprop-2-enoyl)propanamide
CID 135086054
5-[[(2-amino-2-oxoethyl)-methylamino]methyl]oxolane-2-carboxylic acid
CID 62298720
(2R,5S)-5-[methyl(2-methylprop-2-enyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945722
N,2-dimethyl-N-[[5-[(propan-2-ylamino)methyl]oxolan-2-yl]methyl]prop-2-en-1-amine
CID 113498784
1-[5-(chloromethyl)oxolan-2-yl]ethanone
CID 158285804

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[[carboxy(2-methylprop-2-enoyl)amino]methyl]oxolan-2-yl]methyl-(2-methylprop-2-enoyl)carbamic acid?
The IUPAC name of [(2S,5R)-5-[[carboxy(2-methylprop-2-enoyl)amino]methyl]oxolan-2-yl]methyl-(2-methylprop-2-enoyl)carbamic acid (CID 118692267) is [(2S,5R)-5-[[carboxy(2-methylprop-2-enoyl)amino]methyl]oxolan-2-yl]methyl-(2-methylprop-2-enoyl)carbamic acid.
What is the SMILES notation for [(2S,5R)-5-[[carboxy(2-methylprop-2-enoyl)amino]methyl]oxolan-2-yl]methyl-(2-methylprop-2-enoyl)carbamic acid?
The canonical SMILES for [(2S,5R)-5-[[carboxy(2-methylprop-2-enoyl)amino]methyl]oxolan-2-yl]methyl-(2-methylprop-2-enoyl)carbamic acid is C=C(C)C(=O)N(C[C@H]1CC[C@@H](CN(C(=O)O)C(=O)C(=C)C)O1)C(=O)O.
What is the InChIKey of [(2S,5R)-5-[[carboxy(2-methylprop-2-enoyl)amino]methyl]oxolan-2-yl]methyl-(2-methylprop-2-enoyl)carbamic acid?
The InChIKey is BKMMJEDXGHNSSL-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H22N2O7/c1-9(2)13(19)17(15(21)22)7-11-5-6-12(25-11)8-18(16(23)24)14(20)10(3)4/h11-12H,1,3,5-8H2,2,4H3,(H,21,22)(H,23,24)/t11-,12+.
What are the key properties of [(2S,5R)-5-[[carboxy(2-methylprop-2-enoyl)amino]methyl]oxolan-2-yl]methyl-(2-methylprop-2-enoyl)carbamic acid?
[(2S,5R)-5-[[carboxy(2-methylprop-2-enoyl)amino]methyl]oxolan-2-yl]methyl-(2-methylprop-2-enoyl)carbamic acid has a molecular weight of 354.36 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[[carboxy(2-methylprop-2-enoyl)amino]methyl]oxolan-2-yl]methyl-(2-methylprop-2-enoyl)carbamic acid is sourced from PubChem (CID 118692267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).