prop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate

C16H15NO4 — CID 42637951

IUPACprop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
SMILESC#CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)OCC#C
InChIInChI=1S/C16H15NO4/c1-3-10-20-15(18)14(17-16(19)21-11-4-2)12-13-8-6-5-7-9-13/h1-2,5-9,14H,10-12H2,(H,17,19)/t14-/m0/s1
InChIKeyZTMXUSQRGHQIRJ-AWEZNQCLSA-N
MW285.30 g/mol
LogP1.13
Rot. Bonds6

About prop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate

prop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate (PubChem CID 42637951) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is prop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameprop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
PubChem CID42637951
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Nameprop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
SMILESC#CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)OCC#C
InChIInChI=1S/C16H15NO4/c1-3-10-20-15(18)14(17-16(19)21-11-4-2)12-13-8-6-5-7-9-13/h1-2,5-9,14H,10-12H2,(H,17,19)/t14-/m0/s1
InChIKeyZTMXUSQRGHQIRJ-AWEZNQCLSA-N
XLogP1.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.13
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

decyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
CID 91719524
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
(2S)-3-phenyl-2-(prop-2-ynoxyamino)propanoic acid
CID 87081161
3-phenyl-2-(prop-2-ynoxyamino)propanoic acid
CID 87081160
(2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid
CID 12968369
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoyl]amino]-3-phenylpropanoate
CID 154718204
2-(phenylmethoxycarbonylamino)pent-4-ynoic acid
CID 15453291
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate
CID 101205649
prop-2-ynyl 2-benzamido-3-[3,4-bis(benzylperoxy)phenyl]propanoate
CID 88672841

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate?
The IUPAC name of prop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate (CID 42637951) is prop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate.
What is the SMILES notation for prop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate?
The canonical SMILES for prop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate is C#CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)OCC#C.
What is the InChIKey of prop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate?
The InChIKey is ZTMXUSQRGHQIRJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15NO4/c1-3-10-20-15(18)14(17-16(19)21-11-4-2)12-13-8-6-5-7-9-13/h1-2,5-9,14H,10-12H2,(H,17,19)/t14-/m0/s1.
What are the key properties of prop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate?
prop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate has a molecular weight of 285.30 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate is sourced from PubChem (CID 42637951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).