methyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoate

C13H25N3O3 — CID 62839439

IUPACmethyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)CN1CCCNCC1)C(C)C
InChIInChI=1S/C13H25N3O3/c1-10(2)12(13(18)19-3)15-11(17)9-16-7-4-5-14-6-8-16/h10,12,14H,4-9H2,1-3H3,(H,15,17)
InChIKeyZUVQPNMHGBAONP-UHFFFAOYSA-N
MW271.36 g/mol
LogP-0.40
Rot. Bonds5

About methyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoate

methyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoate (PubChem CID 62839439) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoate
PubChem CID62839439
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Namemethyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)CN1CCCNCC1)C(C)C
InChIInChI=1S/C13H25N3O3/c1-10(2)12(13(18)19-3)15-11(17)9-16-7-4-5-14-6-8-16/h10,12,14H,4-9H2,1-3H3,(H,15,17)
InChIKeyZUVQPNMHGBAONP-UHFFFAOYSA-N
XLogP-0.40
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,4-diazepan-1-yl)-N-(3-methylbutan-2-yl)acetamide;hydrochloride
CID 119906862
N-(1-methoxy-3-methylbutan-2-yl)-2-piperazin-1-ylacetamide
CID 65049341
N-[(1R)-1-cyclohexylethyl]-2-(1,4-diazepan-1-yl)acetamide
CID 81386070
N-(1-cyclohexylethyl)-2-(1,4-diazepan-1-yl)acetamide
CID 55121307
2-(1,4-diazepan-1-yl)acetohydrazide
CID 63577135
2-(1,4-diazepan-1-yl)-N-(2,2-dimethoxyethyl)acetamide
CID 62839766
5-[[2-(1,4-diazepan-1-yl)acetyl]amino]hexanoic acid
CID 82846036
2-(1,4-diazepan-1-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 81356922
N-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethyl]-2-methylpropanamide
CID 62839250
2-[(2-piperazin-1-ylacetyl)amino]propanoic acid
CID 61157899
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 81073099
methyl 2-bromo-3-(1,4-diazepan-1-yl)propanoate
CID 81100239

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoate (CID 62839439) is methyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)CN1CCCNCC1)C(C)C.
What is the InChIKey of methyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoate?
The InChIKey is ZUVQPNMHGBAONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-10(2)12(13(18)19-3)15-11(17)9-16-7-4-5-14-6-8-16/h10,12,14H,4-9H2,1-3H3,(H,15,17).
What are the key properties of methyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoate?
methyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoate has a molecular weight of 271.36 g/mol, XLogP of -0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 62839439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).