tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate

C18H27NO4 — CID 165151783

IUPACtert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
SMILESC[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4/c1-14(16(20)23-18(2,3)4)9-8-12-19-17(21)22-13-15-10-6-5-7-11-15/h5-7,10-11,14H,8-9,12-13H2,1-4H3,(H,19,21)/t14-/m0/s1
InChIKeyFONSWXOXHIDKRD-AWEZNQCLSA-N
MW321.42 g/mol
LogP3.67
Rot. Bonds7

About tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate

tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 165151783) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
PubChem CID165151783
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nametert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
SMILESC[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4/c1-14(16(20)23-18(2,3)4)9-8-12-19-17(21)22-13-15-10-6-5-7-11-15/h5-7,10-11,14H,8-9,12-13H2,1-4H3,(H,19,21)/t14-/m0/s1
InChIKeyFONSWXOXHIDKRD-AWEZNQCLSA-N
XLogP3.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 71275618
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 175819013
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 71457587
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylpropan-2-ylamino)pentyl]carbamate
CID 131722052
tert-butyl (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14406836

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate (CID 165151783) is tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate is C[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is FONSWXOXHIDKRD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27NO4/c1-14(16(20)23-18(2,3)4)9-8-12-19-17(21)22-13-15-10-6-5-7-11-15/h5-7,10-11,14H,8-9,12-13H2,1-4H3,(H,19,21)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate?
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 321.42 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 165151783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).