methyl 2-[[2-[(2-formamido-3-methylpentanoyl)amino]acetyl]amino]acetate

C12H21N3O5 — CID 155571098

IUPACmethyl 2-[[2-[(2-formamido-3-methylpentanoyl)amino]acetyl]amino]acetate
SMILESCCC(C)C(NC=O)C(=O)NCC(=O)NCC(=O)OC
InChIInChI=1S/C12H21N3O5/c1-4-8(2)11(15-7-16)12(19)14-5-9(17)13-6-10(18)20-3/h7-8,11H,4-6H2,1-3H3,(H,13,17)(H,14,19)(H,15,16)
InChIKeyVMGADTLWYILNOV-UHFFFAOYSA-N
MW287.32 g/mol
LogP-1.45
Rot. Bonds9

About methyl 2-[[2-[(2-formamido-3-methylpentanoyl)amino]acetyl]amino]acetate

methyl 2-[[2-[(2-formamido-3-methylpentanoyl)amino]acetyl]amino]acetate (PubChem CID 155571098) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 2-[[2-[(2-formamido-3-methylpentanoyl)amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-formamido-3-methylpentanoyl)amino]acetyl]amino]acetate
PubChem CID155571098
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Namemethyl 2-[[2-[(2-formamido-3-methylpentanoyl)amino]acetyl]amino]acetate
SMILESCCC(C)C(NC=O)C(=O)NCC(=O)NCC(=O)OC
InChIInChI=1S/C12H21N3O5/c1-4-8(2)11(15-7-16)12(19)14-5-9(17)13-6-10(18)20-3/h7-8,11H,4-6H2,1-3H3,(H,13,17)(H,14,19)(H,15,16)
InChIKeyVMGADTLWYILNOV-UHFFFAOYSA-N
XLogP-1.45
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-1.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-[2-(decanoylamino)propanoylamino]acetyl]amino]acetate
CID 607811
methyl 2-[[(2S)-2-hydroxypropanoyl]amino]acetate
CID 11041006
methyl 2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]acetate
CID 130396779
(3S)-3-amino-4-[[(2S,3S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175745280
N-[(2S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]formamide
CID 173155846
methyl 2-[[6-[(2-methoxy-2-oxoethyl)amino]-6-oxohexanoyl]amino]acetate
CID 3243567
methyl 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetate
CID 143658864
4-amino-5-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266172
N-[2-[(3-methoxy-5-methylheptan-4-yl)amino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 134525802
propyl 2-[[3-methyl-2-(propoxycarbonylamino)pentanoyl]amino]acetate
CID 91726073
methyl 2-(3-aminobutanoylamino)acetate
CID 60914832
methyl 2-[(2-propan-2-yloxyacetyl)amino]acetate
CID 112686620

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-formamido-3-methylpentanoyl)amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[(2-formamido-3-methylpentanoyl)amino]acetyl]amino]acetate (CID 155571098) is methyl 2-[[2-[(2-formamido-3-methylpentanoyl)amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[(2-formamido-3-methylpentanoyl)amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[(2-formamido-3-methylpentanoyl)amino]acetyl]amino]acetate is CCC(C)C(NC=O)C(=O)NCC(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-[[2-[(2-formamido-3-methylpentanoyl)amino]acetyl]amino]acetate?
The InChIKey is VMGADTLWYILNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-4-8(2)11(15-7-16)12(19)14-5-9(17)13-6-10(18)20-3/h7-8,11H,4-6H2,1-3H3,(H,13,17)(H,14,19)(H,15,16).
What are the key properties of methyl 2-[[2-[(2-formamido-3-methylpentanoyl)amino]acetyl]amino]acetate?
methyl 2-[[2-[(2-formamido-3-methylpentanoyl)amino]acetyl]amino]acetate has a molecular weight of 287.32 g/mol, XLogP of -1.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-formamido-3-methylpentanoyl)amino]acetyl]amino]acetate is sourced from PubChem (CID 155571098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).