5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid

C15H18N2O3 — CID 122027336

IUPAC5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid
SMILESC#CCNC(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C15H18N2O3/c1-2-10-16-15(20)17-13(8-9-14(18)19)11-12-6-4-3-5-7-12/h1,3-7,13H,8-11H2,(H,18,19)(H2,16,17,20)
InChIKeyHQWPHNOAKMBTGJ-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.39
Rot. Bonds7

About 5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid

5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid (PubChem CID 122027336) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid
PubChem CID122027336
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid
SMILESC#CCNC(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C15H18N2O3/c1-2-10-16-15(20)17-13(8-9-14(18)19)11-12-6-4-3-5-7-12/h1,3-7,13H,8-11H2,(H,18,19)(H2,16,17,20)
InChIKeyHQWPHNOAKMBTGJ-UHFFFAOYSA-N
XLogP1.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylpent-3-enylcarbamoylamino)-5-phenylpentanoic acid
CID 122011533
4-[(2-hydroxy-3-phenylpropyl)carbamoylamino]-5-phenylpentanoic acid
CID 122027128
4-(3-fluorobutylcarbamoylamino)-5-phenylpentanoic acid
CID 122015478
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
1-[(1S)-1,2-diphenylethyl]-3-prop-2-ynylurea
CID 36512732
4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid
CID 122002828
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
4-[(1-methylsulfonylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122012564
4-[(3-hydroxy-2,2,4-trimethylpentyl)carbamoylamino]-5-phenylpentanoic acid
CID 122028274
4-[(2-methoxy-3,3-dimethylbutyl)carbamoylamino]-5-phenylpentanoic acid
CID 122028284
5-phenyl-4-[(2-phenylacetyl)amino]pentanoic acid
CID 120547336
4-[(1-acetylpiperidin-4-yl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122001047

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid?
The IUPAC name of 5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid (CID 122027336) is 5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid?
The canonical SMILES for 5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid is C#CCNC(=O)NC(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid?
The InChIKey is HQWPHNOAKMBTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-2-10-16-15(20)17-13(8-9-14(18)19)11-12-6-4-3-5-7-12/h1,3-7,13H,8-11H2,(H,18,19)(H2,16,17,20).
What are the key properties of 5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid?
5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 122027336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).