tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate

C17H21NO4 — CID 150767368

IUPACtert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate
SMILESC#CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H21NO4/c1-5-9-14(15(19)22-17(2,3)4)18-16(20)21-12-13-10-7-6-8-11-13/h1,6-8,10-11,14H,9,12H2,2-4H3,(H,18,20)/t14-/m0/s1
InChIKeyJZCSWZNGGPSNHH-AWEZNQCLSA-N
MW303.36 g/mol
LogP2.65
Rot. Bonds5

About tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate

tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate (PubChem CID 150767368) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate
PubChem CID150767368
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nametert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate
SMILESC#CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H21NO4/c1-5-9-14(15(19)22-17(2,3)4)18-16(20)21-12-13-10-7-6-8-11-13/h1,6-8,10-11,14H,9,12H2,2-4H3,(H,18,20)/t14-/m0/s1
InChIKeyJZCSWZNGGPSNHH-AWEZNQCLSA-N
XLogP2.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;ethane
CID 90859643
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
2-(phenylmethoxycarbonylamino)pent-4-ynoic acid
CID 15453291
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoyl]amino]-3-phenylpropanoate
CID 154718204
tert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 67681906
tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate
CID 18957231
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate?
The IUPAC name of tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate (CID 150767368) is tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate.
What is the SMILES notation for tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate?
The canonical SMILES for tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate is C#CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate?
The InChIKey is JZCSWZNGGPSNHH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21NO4/c1-5-9-14(15(19)22-17(2,3)4)18-16(20)21-12-13-10-7-6-8-11-13/h1,6-8,10-11,14H,9,12H2,2-4H3,(H,18,20)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate?
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate has a molecular weight of 303.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate is sourced from PubChem (CID 150767368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).