ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethylbutanoate

C15H29NO5 — CID 101053581

IUPACethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethylbutanoate
SMILESCCOC(=O)[C@](C)(C(C)C)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO5/c1-9-20-12(17)15(7,11(2)3)16(10-19-8)13(18)21-14(4,5)6/h11H,9-10H2,1-8H3/t15-/m0/s1
InChIKeyRBLDXVXJOMMLHY-HNNXBMFYSA-N
MW303.40 g/mol
LogP2.81
Rot. Bonds6

About ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethylbutanoate

ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethylbutanoate (PubChem CID 101053581) has the molecular formula C15H29NO5 and a molecular weight of 303.40 g/mol. Its IUPAC name is ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethylbutanoate
PubChem CID101053581
Molecular FormulaC15H29NO5
Molecular Weight303.40 g/mol
Exact Mass303.20
IUPAC Nameethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethylbutanoate
SMILESCCOC(=O)[C@](C)(C(C)C)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO5/c1-9-20-12(17)15(7,11(2)3)16(10-19-8)13(18)21-14(4,5)6/h11H,9-10H2,1-8H3/t15-/m0/s1
InChIKeyRBLDXVXJOMMLHY-HNNXBMFYSA-N
XLogP2.81
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
CID 139916747
propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpentanoate
CID 139916811
ethyl (2R,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate
CID 134969933
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916802
2-(2-hydroxyphenyl)ethyl (2S)-3-(4-bromophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate
CID 139978770
(2S)-2-[(2S)-butan-2-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid
CID 139916814
tert-butyl N-(1-amino-3-methoxypropan-2-yl)-N-butan-2-ylcarbamate
CID 143200496
propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
CID 139916687
methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
CID 139916813
ethyl 2-(methoxymethyl)-3-methyl-2-propan-2-ylbutanoate
CID 23297176
ethyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 10682716

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethylbutanoate?
The IUPAC name of ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethylbutanoate (CID 101053581) is ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethylbutanoate?
The canonical SMILES for ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethylbutanoate is CCOC(=O)[C@](C)(C(C)C)N(COC)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethylbutanoate?
The InChIKey is RBLDXVXJOMMLHY-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H29NO5/c1-9-20-12(17)15(7,11(2)3)16(10-19-8)13(18)21-14(4,5)6/h11H,9-10H2,1-8H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethylbutanoate?
ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethylbutanoate has a molecular weight of 303.40 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethylbutanoate is sourced from PubChem (CID 101053581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).