(2R)-3-(4-hydroxyphenyl)-2-(pent-4-ynylcarbamoylamino)propanoic acid

C15H18N2O4 — CID 106222960

IUPAC(2R)-3-(4-hydroxyphenyl)-2-(pent-4-ynylcarbamoylamino)propanoic acid
SMILESC#CCCCNC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-2-3-4-9-16-15(21)17-13(14(19)20)10-11-5-7-12(18)8-6-11/h1,5-8,13,18H,3-4,9-10H2,(H,19,20)(H2,16,17,21)/t13-/m1/s1
InChIKeyBQISTZCGVALHGR-CYBMUJFWSA-N
MW290.32 g/mol
LogP1.10
Rot. Bonds7

About (2R)-3-(4-hydroxyphenyl)-2-(pent-4-ynylcarbamoylamino)propanoic acid

(2R)-3-(4-hydroxyphenyl)-2-(pent-4-ynylcarbamoylamino)propanoic acid (PubChem CID 106222960) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is (2R)-3-(4-hydroxyphenyl)-2-(pent-4-ynylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-hydroxyphenyl)-2-(pent-4-ynylcarbamoylamino)propanoic acid
PubChem CID106222960
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name(2R)-3-(4-hydroxyphenyl)-2-(pent-4-ynylcarbamoylamino)propanoic acid
SMILESC#CCCCNC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-2-3-4-9-16-15(21)17-13(14(19)20)10-11-5-7-12(18)8-6-11/h1,5-8,13,18H,3-4,9-10H2,(H,19,20)(H2,16,17,21)/t13-/m1/s1
InChIKeyBQISTZCGVALHGR-CYBMUJFWSA-N
XLogP1.10
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

(2R)-2-(but-3-ynylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104905933
(2R)-2-(3-aminopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104905925
3-(4-hydroxyphenyl)-2-(3-methoxypropylcarbamoylamino)propanoic acid
CID 61194452
(2R)-2-(2-cyclopropylethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104905935
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 61188123
2-(2,2-difluoroethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 115408106
2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018453
(2R)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 104905883
(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25021406
3-(4-hydroxyphenyl)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid
CID 106232013
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-(pent-4-ynylcarbamoylamino)propanoic acid?
The IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-(pent-4-ynylcarbamoylamino)propanoic acid (CID 106222960) is (2R)-3-(4-hydroxyphenyl)-2-(pent-4-ynylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(4-hydroxyphenyl)-2-(pent-4-ynylcarbamoylamino)propanoic acid?
The canonical SMILES for (2R)-3-(4-hydroxyphenyl)-2-(pent-4-ynylcarbamoylamino)propanoic acid is C#CCCCNC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2R)-3-(4-hydroxyphenyl)-2-(pent-4-ynylcarbamoylamino)propanoic acid?
The InChIKey is BQISTZCGVALHGR-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-2-3-4-9-16-15(21)17-13(14(19)20)10-11-5-7-12(18)8-6-11/h1,5-8,13,18H,3-4,9-10H2,(H,19,20)(H2,16,17,21)/t13-/m1/s1.
What are the key properties of (2R)-3-(4-hydroxyphenyl)-2-(pent-4-ynylcarbamoylamino)propanoic acid?
(2R)-3-(4-hydroxyphenyl)-2-(pent-4-ynylcarbamoylamino)propanoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.10, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-hydroxyphenyl)-2-(pent-4-ynylcarbamoylamino)propanoic acid is sourced from PubChem (CID 106222960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).