methyl (2S)-2-[[2-(cyclooctylamino)-2-oxoethyl]amino]-3-hydroxypropanoate

C14H26N2O4 — CID 95122445

IUPACmethyl (2S)-2-[[2-(cyclooctylamino)-2-oxoethyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NCC(=O)NC1CCCCCCC1
InChIInChI=1S/C14H26N2O4/c1-20-14(19)12(10-17)15-9-13(18)16-11-7-5-3-2-4-6-8-11/h11-12,15,17H,2-10H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyMANODNPTQOXUTM-LBPRGKRZSA-N
MW286.37 g/mol
LogP0.34
Rot. Bonds6

About methyl (2S)-2-[[2-(cyclooctylamino)-2-oxoethyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[2-(cyclooctylamino)-2-oxoethyl]amino]-3-hydroxypropanoate (PubChem CID 95122445) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(cyclooctylamino)-2-oxoethyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(cyclooctylamino)-2-oxoethyl]amino]-3-hydroxypropanoate
PubChem CID95122445
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Namemethyl (2S)-2-[[2-(cyclooctylamino)-2-oxoethyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NCC(=O)NC1CCCCCCC1
InChIInChI=1S/C14H26N2O4/c1-20-14(19)12(10-17)15-9-13(18)16-11-7-5-3-2-4-6-8-11/h11-12,15,17H,2-10H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyMANODNPTQOXUTM-LBPRGKRZSA-N
XLogP0.34
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-(cyclohexylamino)-2-oxoethyl]amino]propanoate
CID 60691118
N-cyclohexyl-2-(1,3-dihydroxypropan-2-ylamino)acetamide
CID 65313308
N-cycloheptyl-2-(1-hydroxypropan-2-ylamino)acetamide
CID 62573821
(2R)-2-[[2-(cyclohexylamino)-2-oxoethyl]amino]propanoic acid
CID 83194051
N-cyclopentyl-2-(1-hydroxybutan-2-ylamino)acetamide
CID 43389760
N-cyclopentyl-2-(4-hydroxybutan-2-ylamino)acetamide
CID 83177425
N-cyclohexyl-2-[(1-hydroxy-4-methylpentan-3-yl)amino]acetamide
CID 104892038
2-[[2-(cyclopentylamino)-2-oxoethyl]amino]-N-cyclopropylpropanamide
CID 113248238
methyl 2-[[2-(cycloheptylamino)-2-oxoethyl]amino]acetate
CID 60687528
2-[[2-(cyclohexylamino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468322
2-(but-3-yn-2-ylamino)-N-cyclohexylacetamide
CID 114416819
N-cyclooctylpropanamide
CID 3387497

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(cyclooctylamino)-2-oxoethyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[[2-(cyclooctylamino)-2-oxoethyl]amino]-3-hydroxypropanoate (CID 95122445) is methyl (2S)-2-[[2-(cyclooctylamino)-2-oxoethyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(cyclooctylamino)-2-oxoethyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[[2-(cyclooctylamino)-2-oxoethyl]amino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NCC(=O)NC1CCCCCCC1.
What is the InChIKey of methyl (2S)-2-[[2-(cyclooctylamino)-2-oxoethyl]amino]-3-hydroxypropanoate?
The InChIKey is MANODNPTQOXUTM-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-20-14(19)12(10-17)15-9-13(18)16-11-7-5-3-2-4-6-8-11/h11-12,15,17H,2-10H2,1H3,(H,16,18)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(cyclooctylamino)-2-oxoethyl]amino]-3-hydroxypropanoate?
methyl (2S)-2-[[2-(cyclooctylamino)-2-oxoethyl]amino]-3-hydroxypropanoate has a molecular weight of 286.37 g/mol, XLogP of 0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(cyclooctylamino)-2-oxoethyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 95122445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).