methyl (2S)-2-[(2-formamidoacetyl)-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]propanoate

C12H20N2O6 — CID 169199567

IUPACmethyl (2S)-2-[(2-formamidoacetyl)-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]propanoate
SMILESCOC(=O)[C@H](C)N(CC1(C)OCCO1)C(=O)CNC=O
InChIInChI=1S/C12H20N2O6/c1-9(11(17)18-3)14(10(16)6-13-8-15)7-12(2)19-4-5-20-12/h8-9H,4-7H2,1-3H3,(H,13,15)/t9-/m0/s1
InChIKeyYBMYGFIHMNIIEH-VIFPVBQESA-N
MW288.30 g/mol
LogP-1.11
Rot. Bonds7

About methyl (2S)-2-[(2-formamidoacetyl)-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]propanoate

methyl (2S)-2-[(2-formamidoacetyl)-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]propanoate (PubChem CID 169199567) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl (2S)-2-[(2-formamidoacetyl)-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-formamidoacetyl)-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]propanoate
PubChem CID169199567
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Namemethyl (2S)-2-[(2-formamidoacetyl)-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]propanoate
SMILESCOC(=O)[C@H](C)N(CC1(C)OCCO1)C(=O)CNC=O
InChIInChI=1S/C12H20N2O6/c1-9(11(17)18-3)14(10(16)6-13-8-15)7-12(2)19-4-5-20-12/h8-9H,4-7H2,1-3H3,(H,13,15)/t9-/m0/s1
InChIKeyYBMYGFIHMNIIEH-VIFPVBQESA-N
XLogP-1.11
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[ethyl-(2-formamidoacetyl)amino]butanoate
CID 142090702
(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutanoic acid
CID 89273133
N-[(3S)-2,5-dimethylhex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273131
2-formamido-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]acetamide
CID 130371017
methyl 2-hydroxy-3-(2-propan-2-yl-1,3-dioxolan-2-yl)propanoate
CID 101083366
(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylpent-2-enoic acid
CID 89273190
N-(3-methyl-2-oxobutyl)formamide
CID 64997253
(6R)-6-methyl-7-(2-methyl-1,3-dioxolan-2-yl)heptanal
CID 11745985
4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid
CID 123762567
methyl (2R)-2-(dimethylamino)propanoate
CID 30030726
ethyl (E,4R,5R)-5-hydroxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate
CID 46849797
methyl (3R,8R)-3-hydroxy-8-methyl-9-(2-methyl-1,3-dioxolan-2-yl)nonanoate
CID 10401850

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-formamidoacetyl)-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[(2-formamidoacetyl)-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]propanoate (CID 169199567) is methyl (2S)-2-[(2-formamidoacetyl)-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-formamidoacetyl)-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-formamidoacetyl)-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]propanoate is COC(=O)[C@H](C)N(CC1(C)OCCO1)C(=O)CNC=O.
What is the InChIKey of methyl (2S)-2-[(2-formamidoacetyl)-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]propanoate?
The InChIKey is YBMYGFIHMNIIEH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20N2O6/c1-9(11(17)18-3)14(10(16)6-13-8-15)7-12(2)19-4-5-20-12/h8-9H,4-7H2,1-3H3,(H,13,15)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-formamidoacetyl)-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]propanoate?
methyl (2S)-2-[(2-formamidoacetyl)-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]propanoate has a molecular weight of 288.30 g/mol, XLogP of -1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-formamidoacetyl)-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]propanoate is sourced from PubChem (CID 169199567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).