2-(phenylmethoxycarbonylamino)pent-4-ynoic acid

C13H13NO4 — CID 15453291

IUPAC2-(phenylmethoxycarbonylamino)pent-4-ynoic acid
SMILESC#CCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H13NO4/c1-2-6-11(12(15)16)14-13(17)18-9-10-7-4-3-5-8-10/h1,3-5,7-8,11H,6,9H2,(H,14,17)(H,15,16)
InChIKeySFMVOEWWTJZRNL-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.39
Rot. Bonds5

About 2-(phenylmethoxycarbonylamino)pent-4-ynoic acid

2-(phenylmethoxycarbonylamino)pent-4-ynoic acid (PubChem CID 15453291) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(phenylmethoxycarbonylamino)pent-4-ynoic acid.

Molecular Properties

Compound Name2-(phenylmethoxycarbonylamino)pent-4-ynoic acid
PubChem CID15453291
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name2-(phenylmethoxycarbonylamino)pent-4-ynoic acid
SMILESC#CCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H13NO4/c1-2-6-11(12(15)16)14-13(17)18-9-10-7-4-3-5-8-10/h1,3-5,7-8,11H,6,9H2,(H,14,17)(H,15,16)
InChIKeySFMVOEWWTJZRNL-UHFFFAOYSA-N
XLogP1.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(phenylmethoxycarbonylamino)hex-5-ynoic acid
CID 66519993
(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid
CID 12771374
(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoyl]amino]pentanoic acid
CID 71545293
4-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-ynoylamino]pentanoic acid
CID 78106116
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate
CID 150767368
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;ethane
CID 90859643
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
(2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 91872599
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375

Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxycarbonylamino)pent-4-ynoic acid?
The IUPAC name of 2-(phenylmethoxycarbonylamino)pent-4-ynoic acid (CID 15453291) is 2-(phenylmethoxycarbonylamino)pent-4-ynoic acid.
What is the SMILES notation for 2-(phenylmethoxycarbonylamino)pent-4-ynoic acid?
The canonical SMILES for 2-(phenylmethoxycarbonylamino)pent-4-ynoic acid is C#CCC(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(phenylmethoxycarbonylamino)pent-4-ynoic acid?
The InChIKey is SFMVOEWWTJZRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-2-6-11(12(15)16)14-13(17)18-9-10-7-4-3-5-8-10/h1,3-5,7-8,11H,6,9H2,(H,14,17)(H,15,16).
What are the key properties of 2-(phenylmethoxycarbonylamino)pent-4-ynoic acid?
2-(phenylmethoxycarbonylamino)pent-4-ynoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylmethoxycarbonylamino)pent-4-ynoic acid is sourced from PubChem (CID 15453291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).