methyl (2S)-2-[[4-(azepan-1-yl)-4-oxobutanoyl]amino]propanoate

C14H24N2O4 — CID 175966410

IUPACmethyl (2S)-2-[[4-(azepan-1-yl)-4-oxobutanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCC(=O)N1CCCCCC1
InChIInChI=1S/C14H24N2O4/c1-11(14(19)20-2)15-12(17)7-8-13(18)16-9-5-3-4-6-10-16/h11H,3-10H2,1-2H3,(H,15,17)/t11-/m0/s1
InChIKeyGPEPEYBCPJIFJB-NSHDSACASA-N
MW284.36 g/mol
LogP0.85
Rot. Bonds5

About methyl (2S)-2-[[4-(azepan-1-yl)-4-oxobutanoyl]amino]propanoate

methyl (2S)-2-[[4-(azepan-1-yl)-4-oxobutanoyl]amino]propanoate (PubChem CID 175966410) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(azepan-1-yl)-4-oxobutanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(azepan-1-yl)-4-oxobutanoyl]amino]propanoate
PubChem CID175966410
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Namemethyl (2S)-2-[[4-(azepan-1-yl)-4-oxobutanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCC(=O)N1CCCCCC1
InChIInChI=1S/C14H24N2O4/c1-11(14(19)20-2)15-12(17)7-8-13(18)16-9-5-3-4-6-10-16/h11H,3-10H2,1-2H3,(H,15,17)/t11-/m0/s1
InChIKeyGPEPEYBCPJIFJB-NSHDSACASA-N
XLogP0.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
2-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-propan-2-ylguanidine
CID 115612309
methyl 4-oxo-4-[(2-oxo-2-piperidin-1-ylethyl)amino]butanoate
CID 110712317
methyl 2-(pentanoylamino)propanoate
CID 541659
2-amino-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]acetamide
CID 93360859
methyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoate
CID 114235832
3-methoxy-1-piperidin-1-ylpropan-1-one
CID 15751929
N-cycloundecyl-1-[4-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxamide
CID 155297174
2-[(2-oxo-2-piperidin-1-ylethyl)amino]-N-propan-2-ylacetamide
CID 43402015
methyl (2S)-2-[(5-amino-4-methylpentanoyl)amino]propanoate
CID 82011707
methyl (2S)-2-[[(3R)-5-(azepan-1-yl)-3-methyl-5-oxopentanoyl]amino]-4-methylpentanoate
CID 41263616
4-(azepan-1-yl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 943863

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(azepan-1-yl)-4-oxobutanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[4-(azepan-1-yl)-4-oxobutanoyl]amino]propanoate (CID 175966410) is methyl (2S)-2-[[4-(azepan-1-yl)-4-oxobutanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(azepan-1-yl)-4-oxobutanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[4-(azepan-1-yl)-4-oxobutanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)CCC(=O)N1CCCCCC1.
What is the InChIKey of methyl (2S)-2-[[4-(azepan-1-yl)-4-oxobutanoyl]amino]propanoate?
The InChIKey is GPEPEYBCPJIFJB-NSHDSACASA-N. The full InChI is InChI=1S/C14H24N2O4/c1-11(14(19)20-2)15-12(17)7-8-13(18)16-9-5-3-4-6-10-16/h11H,3-10H2,1-2H3,(H,15,17)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(azepan-1-yl)-4-oxobutanoyl]amino]propanoate?
methyl (2S)-2-[[4-(azepan-1-yl)-4-oxobutanoyl]amino]propanoate has a molecular weight of 284.36 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(azepan-1-yl)-4-oxobutanoyl]amino]propanoate is sourced from PubChem (CID 175966410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).