methyl 4-[[(5S)-5-acetamido-6-(methylamino)-6-oxohexyl]amino]-4-oxobutanoate

C14H25N3O5 — CID 161373398

IUPACmethyl 4-[[(5S)-5-acetamido-6-(methylamino)-6-oxohexyl]amino]-4-oxobutanoate
SMILESCNC(=O)[C@H](CCCCNC(=O)CCC(=O)OC)NC(C)=O
InChIInChI=1S/C14H25N3O5/c1-10(18)17-11(14(21)15-2)6-4-5-9-16-12(19)7-8-13(20)22-3/h11H,4-9H2,1-3H3,(H,15,21)(H,16,19)(H,17,18)/t11-/m0/s1
InChIKeyVQTKBJOGFBHXMR-NSHDSACASA-N
MW315.37 g/mol
LogP-0.52
Rot. Bonds10

About methyl 4-[[(5S)-5-acetamido-6-(methylamino)-6-oxohexyl]amino]-4-oxobutanoate

methyl 4-[[(5S)-5-acetamido-6-(methylamino)-6-oxohexyl]amino]-4-oxobutanoate (PubChem CID 161373398) has the molecular formula C14H25N3O5 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 4-[[(5S)-5-acetamido-6-(methylamino)-6-oxohexyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[(5S)-5-acetamido-6-(methylamino)-6-oxohexyl]amino]-4-oxobutanoate
PubChem CID161373398
Molecular FormulaC14H25N3O5
Molecular Weight315.37 g/mol
Exact Mass315.18
IUPAC Namemethyl 4-[[(5S)-5-acetamido-6-(methylamino)-6-oxohexyl]amino]-4-oxobutanoate
SMILESCNC(=O)[C@H](CCCCNC(=O)CCC(=O)OC)NC(C)=O
InChIInChI=1S/C14H25N3O5/c1-10(18)17-11(14(21)15-2)6-4-5-9-16-12(19)7-8-13(20)22-3/h11H,4-9H2,1-3H3,(H,15,21)(H,16,19)(H,17,18)/t11-/m0/s1
InChIKeyVQTKBJOGFBHXMR-NSHDSACASA-N
XLogP-0.52
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[(5S)-5-acetamido-6-(methylamino)-6-oxohexyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

2-acetamido-6-(carbamoylamino)-N-methylhexanamide
CID 177168522
2-acetamido-N-methyl-6-(methylamino)hexanamide;ethane
CID 171511904
methyl 4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoate
CID 108808749
(2S)-2-acetamido-7-methoxy-7-oxoheptanoic acid
CID 10537484
7-acetamido-N-methyl-2-(methylamino)heptanamide
CID 129308900
(3S)-3-acetamido-4-[[(2S)-6-amino-1-[(4-methoxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 134817017
(2S)-2-acetamido-N-methyl-N'-[(2Z)-2-[4-(pentanoylamino)butoxyimino]ethyl]pentanediamide
CID 91134427
methyl 4-(hexylamino)-4-oxobutanoate
CID 108797523
4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid
CID 157474298
dimethyl 2-acetamidononanedioate
CID 71387450
(2S)-2-acetamido-6-[(3-methoxy-3-oxopropyl)sulfanylcarbothioylamino]hexanoic acid
CID 165351093
methyl 6-(2-acetamidopropanoylamino)hexanoate
CID 43404542

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5S)-5-acetamido-6-(methylamino)-6-oxohexyl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[(5S)-5-acetamido-6-(methylamino)-6-oxohexyl]amino]-4-oxobutanoate (CID 161373398) is methyl 4-[[(5S)-5-acetamido-6-(methylamino)-6-oxohexyl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[(5S)-5-acetamido-6-(methylamino)-6-oxohexyl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[(5S)-5-acetamido-6-(methylamino)-6-oxohexyl]amino]-4-oxobutanoate is CNC(=O)[C@H](CCCCNC(=O)CCC(=O)OC)NC(C)=O.
What is the InChIKey of methyl 4-[[(5S)-5-acetamido-6-(methylamino)-6-oxohexyl]amino]-4-oxobutanoate?
The InChIKey is VQTKBJOGFBHXMR-NSHDSACASA-N. The full InChI is InChI=1S/C14H25N3O5/c1-10(18)17-11(14(21)15-2)6-4-5-9-16-12(19)7-8-13(20)22-3/h11H,4-9H2,1-3H3,(H,15,21)(H,16,19)(H,17,18)/t11-/m0/s1.
What are the key properties of methyl 4-[[(5S)-5-acetamido-6-(methylamino)-6-oxohexyl]amino]-4-oxobutanoate?
methyl 4-[[(5S)-5-acetamido-6-(methylamino)-6-oxohexyl]amino]-4-oxobutanoate has a molecular weight of 315.37 g/mol, XLogP of -0.52, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5S)-5-acetamido-6-(methylamino)-6-oxohexyl]amino]-4-oxobutanoate is sourced from PubChem (CID 161373398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).