methyl (2S)-2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]-methylamino]propanoate

C17H31N3O5 — CID 162387318

IUPACmethyl (2S)-2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]-methylamino]propanoate
SMILESCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@@H](C)C(=O)OC
InChIInChI=1S/C17H31N3O5/c1-5-6-7-8-9-10-15(22)19-13(11-14(18)21)16(23)20(3)12(2)17(24)25-4/h12-13H,5-11H2,1-4H3,(H2,18,21)(H,19,22)/t12-,13+/m0/s1
InChIKeyMUNKUHHWCHUWDC-QWHCGFSZSA-N
MW357.45 g/mol
LogP0.73
Rot. Bonds12

About methyl (2S)-2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]-methylamino]propanoate

methyl (2S)-2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]-methylamino]propanoate (PubChem CID 162387318) has the molecular formula C17H31N3O5 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]-methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]-methylamino]propanoate
PubChem CID162387318
Molecular FormulaC17H31N3O5
Molecular Weight357.45 g/mol
Exact Mass357.23
IUPAC Namemethyl (2S)-2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]-methylamino]propanoate
SMILESCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@@H](C)C(=O)OC
InChIInChI=1S/C17H31N3O5/c1-5-6-7-8-9-10-15(22)19-13(11-14(18)21)16(23)20(3)12(2)17(24)25-4/h12-13H,5-11H2,1-4H3,(H2,18,21)(H,19,22)/t12-,13+/m0/s1
InChIKeyMUNKUHHWCHUWDC-QWHCGFSZSA-N
XLogP0.73
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-methoxy-N-methyl-2-(octanoylamino)butanediamide
CID 162387523
(2S)-2-(decanoylamino)butanediamide
CID 54547398
(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoic acid
CID 102500690
(2R)-4-amino-2-(decanoylamino)-4-oxobutanoic acid
CID 107821192
(3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid
CID 146381737
dimethyl (2S)-2-(tridecanoylamino)butanedioate
CID 54435456
methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983
5-[[5-[[5-[[4-[[5-[[5-[[4-[[5-[[5-[[4-[[5-[[5-[[4-[[5-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 177284964
5-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 177284939
[(2S)-1-methoxy-1-oxopropan-2-yl] (2S)-4-amino-2-(8-deuteriooctanoylamino)-4-oxobutanoate
CID 162387723
(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid
CID 171116631
methyl (2S)-2-(7-oxododecanoylamino)propanoate
CID 54049046

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]-methylamino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]-methylamino]propanoate (CID 162387318) is methyl (2S)-2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]-methylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]-methylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]-methylamino]propanoate is CCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]-methylamino]propanoate?
The InChIKey is MUNKUHHWCHUWDC-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H31N3O5/c1-5-6-7-8-9-10-15(22)19-13(11-14(18)21)16(23)20(3)12(2)17(24)25-4/h12-13H,5-11H2,1-4H3,(H2,18,21)(H,19,22)/t12-,13+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]-methylamino]propanoate?
methyl (2S)-2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]-methylamino]propanoate has a molecular weight of 357.45 g/mol, XLogP of 0.73, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]-methylamino]propanoate is sourced from PubChem (CID 162387318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).