3-(pent-4-ynylcarbamoylamino)-2-phenylpropanoic acid

C15H18N2O3 — CID 106222891

IUPAC3-(pent-4-ynylcarbamoylamino)-2-phenylpropanoic acid
SMILESC#CCCCNC(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C15H18N2O3/c1-2-3-7-10-16-15(20)17-11-13(14(18)19)12-8-5-4-6-9-12/h1,4-6,8-9,13H,3,7,10-11H2,(H,18,19)(H2,16,17,20)
InChIKeyBMODZJDROFJJFU-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.57
Rot. Bonds7

About 3-(pent-4-ynylcarbamoylamino)-2-phenylpropanoic acid

3-(pent-4-ynylcarbamoylamino)-2-phenylpropanoic acid (PubChem CID 106222891) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-(pent-4-ynylcarbamoylamino)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(pent-4-ynylcarbamoylamino)-2-phenylpropanoic acid
PubChem CID106222891
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-(pent-4-ynylcarbamoylamino)-2-phenylpropanoic acid
SMILESC#CCCCNC(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C15H18N2O3/c1-2-3-7-10-16-15(20)17-11-13(14(18)19)12-8-5-4-6-9-12/h1,4-6,8-9,13H,3,7,10-11H2,(H,18,19)(H2,16,17,20)
InChIKeyBMODZJDROFJJFU-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(dimethylamino)propylcarbamoylamino]-2-phenylpropanoic acid
CID 62878319
2-phenylhept-6-ynoic acid
CID 81008410
2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid
CID 106222830
3-[2-(dimethylamino)ethylcarbamoylamino]-2-phenylpropanoic acid
CID 62876756
3-(2,2-dimethylpropylcarbamoylamino)-2-phenylpropanoic acid
CID 62878856
3-[2-(dimethylamino)propylcarbamoylamino]-2-phenylpropanoic acid
CID 62878150
3-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-phenylpropanoic acid
CID 62878325
1-benzyl-3-but-3-ynylurea
CID 56765727
N-but-3-ynyl-2,2-diphenylacetamide
CID 90537904
3-[(2,6-dichlorobenzoyl)amino]-2-phenylpropanoic acid
CID 155944087
1-butyl-3-pent-4-ynylurea
CID 103708294
2-[(hex-5-ynylcarbamoylamino)methyl]pentanoic acid
CID 114159413

Frequently Asked Questions

What is the IUPAC name of 3-(pent-4-ynylcarbamoylamino)-2-phenylpropanoic acid?
The IUPAC name of 3-(pent-4-ynylcarbamoylamino)-2-phenylpropanoic acid (CID 106222891) is 3-(pent-4-ynylcarbamoylamino)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(pent-4-ynylcarbamoylamino)-2-phenylpropanoic acid?
The canonical SMILES for 3-(pent-4-ynylcarbamoylamino)-2-phenylpropanoic acid is C#CCCCNC(=O)NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(pent-4-ynylcarbamoylamino)-2-phenylpropanoic acid?
The InChIKey is BMODZJDROFJJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-2-3-7-10-16-15(20)17-11-13(14(18)19)12-8-5-4-6-9-12/h1,4-6,8-9,13H,3,7,10-11H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3-(pent-4-ynylcarbamoylamino)-2-phenylpropanoic acid?
3-(pent-4-ynylcarbamoylamino)-2-phenylpropanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pent-4-ynylcarbamoylamino)-2-phenylpropanoic acid is sourced from PubChem (CID 106222891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).