benzyl (3S)-3-(butoxycarbonylamino)-4-methoxybutanoate

C17H25NO5 — CID 151158685

IUPACbenzyl (3S)-3-(butoxycarbonylamino)-4-methoxybutanoate
SMILESCCCCOC(=O)N[C@H](COC)CC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO5/c1-3-4-10-22-17(20)18-15(13-21-2)11-16(19)23-12-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,18,20)/t15-/m0/s1
InChIKeyMZUJEXWAIUPYNG-HNNXBMFYSA-N
MW323.39 g/mol
LogP2.66
Rot. Bonds10

About benzyl (3S)-3-(butoxycarbonylamino)-4-methoxybutanoate

benzyl (3S)-3-(butoxycarbonylamino)-4-methoxybutanoate (PubChem CID 151158685) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is benzyl (3S)-3-(butoxycarbonylamino)-4-methoxybutanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-(butoxycarbonylamino)-4-methoxybutanoate
PubChem CID151158685
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Namebenzyl (3S)-3-(butoxycarbonylamino)-4-methoxybutanoate
SMILESCCCCOC(=O)N[C@H](COC)CC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO5/c1-3-4-10-22-17(20)18-15(13-21-2)11-16(19)23-12-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,18,20)/t15-/m0/s1
InChIKeyMZUJEXWAIUPYNG-HNNXBMFYSA-N
XLogP2.66
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1-amino-3-oxo-3-phenylmethoxypropyl)sulfanyl-2-(butoxycarbonylamino)propanoic acid
CID 70169586
dibenzyl 2-(butoxycarbonylamino)-3-phenylpentanedioate
CID 69143266
benzyl (3R)-3-(butoxycarbonylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoate
CID 54211161
5-oxo-5-phenylmethoxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 131859948
butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 151882072
benzyl N-(1-hydroxyoctan-3-yl)carbamate
CID 121391580
benzyl propanoate;butyl propanoate
CID 19966788
butyl N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]carbamate
CID 88937334
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 69347942
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
ethyl (5R)-3-oxo-5-(phenylmethoxycarbonylamino)dodecanoate
CID 102081203

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(butoxycarbonylamino)-4-methoxybutanoate?
The IUPAC name of benzyl (3S)-3-(butoxycarbonylamino)-4-methoxybutanoate (CID 151158685) is benzyl (3S)-3-(butoxycarbonylamino)-4-methoxybutanoate.
What is the SMILES notation for benzyl (3S)-3-(butoxycarbonylamino)-4-methoxybutanoate?
The canonical SMILES for benzyl (3S)-3-(butoxycarbonylamino)-4-methoxybutanoate is CCCCOC(=O)N[C@H](COC)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-(butoxycarbonylamino)-4-methoxybutanoate?
The InChIKey is MZUJEXWAIUPYNG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-3-4-10-22-17(20)18-15(13-21-2)11-16(19)23-12-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,18,20)/t15-/m0/s1.
What are the key properties of benzyl (3S)-3-(butoxycarbonylamino)-4-methoxybutanoate?
benzyl (3S)-3-(butoxycarbonylamino)-4-methoxybutanoate has a molecular weight of 323.39 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-(butoxycarbonylamino)-4-methoxybutanoate is sourced from PubChem (CID 151158685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).