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

C16H31NO5 — CID 139916811

IUPACpropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpentanoate
SMILESCCCOC(=O)[C@](C)(CCC)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO5/c1-8-10-16(6,13(18)21-11-9-2)17(12-20-7)14(19)22-15(3,4)5/h8-12H2,1-7H3/t16-/m0/s1
InChIKeyQNBAETDFTMNACK-INIZCTEOSA-N
MW317.43 g/mol
LogP3.34
Rot. Bonds8

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

propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpentanoate (PubChem CID 139916811) has the molecular formula C16H31NO5 and a molecular weight of 317.43 g/mol. Its IUPAC name is propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpentanoate.

Molecular Properties

Compound Namepropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpentanoate
PubChem CID139916811
Molecular FormulaC16H31NO5
Molecular Weight317.43 g/mol
Exact Mass317.22
IUPAC Namepropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpentanoate
SMILESCCCOC(=O)[C@](C)(CCC)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO5/c1-8-10-16(6,13(18)21-11-9-2)17(12-20-7)14(19)22-15(3,4)5/h8-12H2,1-7H3/t16-/m0/s1
InChIKeyQNBAETDFTMNACK-INIZCTEOSA-N
XLogP3.34
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.34
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

propyl (2S)-3-(3,4-dimethoxyphenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
CID 139916801
2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhexanoate
CID 139978763
ethyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
CID 139916747
ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethylbutanoate
CID 101053581
3-(2-hydroxyphenyl)propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylpropanoate
CID 102024392
4-[(2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]oxybutyl (2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
CID 139983445
butyl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
CID 139916798
propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
CID 139916687
2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate
CID 139978778
(2S)-2-[(2S)-butan-2-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid
CID 139916814
azane;propyl 2,2-dipropylpentanoate
CID 87112478
ethyl (2R)-2-fluoro-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 122371939

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpentanoate?
The IUPAC name of propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpentanoate (CID 139916811) is propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpentanoate.
What is the SMILES notation for propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpentanoate?
The canonical SMILES for propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpentanoate is CCCOC(=O)[C@](C)(CCC)N(COC)C(=O)OC(C)(C)C.
What is the InChIKey of propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpentanoate?
The InChIKey is QNBAETDFTMNACK-INIZCTEOSA-N. The full InChI is InChI=1S/C16H31NO5/c1-8-10-16(6,13(18)21-11-9-2)17(12-20-7)14(19)22-15(3,4)5/h8-12H2,1-7H3/t16-/m0/s1.
What are the key properties of propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpentanoate?
propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpentanoate has a molecular weight of 317.43 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpentanoate is sourced from PubChem (CID 139916811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).