propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate

C15H29NO5 — CID 139916687

IUPACpropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
SMILESCCCOC(=O)[C@H](C(C)C)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO5/c1-8-9-20-13(17)12(11(2)3)16(10-19-7)14(18)21-15(4,5)6/h11-12H,8-10H2,1-7H3/t12-/m0/s1
InChIKeyFOLPKPCVWFQQRQ-LBPRGKRZSA-N
MW303.40 g/mol
LogP2.81
Rot. Bonds7

About propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate

propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate (PubChem CID 139916687) has the molecular formula C15H29NO5 and a molecular weight of 303.40 g/mol. Its IUPAC name is propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namepropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
PubChem CID139916687
Molecular FormulaC15H29NO5
Molecular Weight303.40 g/mol
Exact Mass303.20
IUPAC Namepropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
SMILESCCCOC(=O)[C@H](C(C)C)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO5/c1-8-9-20-13(17)12(11(2)3)16(10-19-7)14(18)21-15(4,5)6/h11-12H,8-10H2,1-7H3/t12-/m0/s1
InChIKeyFOLPKPCVWFQQRQ-LBPRGKRZSA-N
XLogP2.81
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
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

2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
CID 139978759
butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 139916788
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
methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
CID 139916813
(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
CID 146192524
propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpentanoate
CID 139916811
butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 139916693
tert-butyl N-(1-amino-3-methoxypropan-2-yl)-N-butan-2-ylcarbamate
CID 143200496
tert-butyl N-(2-hydroxypropyl)-N-pentan-2-ylcarbamate
CID 162438546
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]-N-propylcarbamate
CID 89116741
methyl (2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 75487938

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate?
The IUPAC name of propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate (CID 139916687) is propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate?
The canonical SMILES for propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate is CCCOC(=O)[C@H](C(C)C)N(COC)C(=O)OC(C)(C)C.
What is the InChIKey of propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate?
The InChIKey is FOLPKPCVWFQQRQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H29NO5/c1-8-9-20-13(17)12(11(2)3)16(10-19-7)14(18)21-15(4,5)6/h11-12H,8-10H2,1-7H3/t12-/m0/s1.
What are the key properties of propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate?
propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate has a molecular weight of 303.40 g/mol, XLogP of 2.81, 7 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]-3-methylbutanoate is sourced from PubChem (CID 139916687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).