methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate

C14H27NO5 — CID 139916813

IUPACmethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
SMILESCOCN(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C14H27NO5/c1-10(2)8-11(12(16)19-7)15(9-18-6)13(17)20-14(3,4)5/h10-11H,8-9H2,1-7H3/t11-/m0/s1
InChIKeyNPIVLCKUGFBEIO-NSHDSACASA-N
MW289.37 g/mol
LogP2.42
Rot. Bonds6

About methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate

methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate (PubChem CID 139916813) has the molecular formula C14H27NO5 and a molecular weight of 289.37 g/mol. Its IUPAC name is methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
PubChem CID139916813
Molecular FormulaC14H27NO5
Molecular Weight289.37 g/mol
Exact Mass289.19
IUPAC Namemethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
SMILESCOCN(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C14H27NO5/c1-10(2)8-11(12(16)19-7)15(9-18-6)13(17)20-14(3,4)5/h10-11H,8-9H2,1-7H3/t11-/m0/s1
InChIKeyNPIVLCKUGFBEIO-NSHDSACASA-N
XLogP2.42
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.42
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

methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916802
2-methylpropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 139916789
butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 139916788
methyl (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methylpentanoate
CID 54543147
4-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
CID 11761243
propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
CID 139916687
tert-butyl (2S)-3-(4-fluorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916700
tert-butyl N-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 141416319
methyl 2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate
CID 166732577
dimethyl (2R,4S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 169193333
methyl (2S)-2-[[amino(benzyl)carbamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
CID 70478202
methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-5-methylhexanoate
CID 11089834

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate (CID 139916813) is methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate is COCN(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate?
The InChIKey is NPIVLCKUGFBEIO-NSHDSACASA-N. The full InChI is InChI=1S/C14H27NO5/c1-10(2)8-11(12(16)19-7)15(9-18-6)13(17)20-14(3,4)5/h10-11H,8-9H2,1-7H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate?
methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate has a molecular weight of 289.37 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 139916813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).