(2R)-2-[[ethyl(prop-2-ynyl)carbamoyl]amino]-3-phenylpropanoic acid

C15H18N2O3 — CID 104902454

IUPAC(2R)-2-[[ethyl(prop-2-ynyl)carbamoyl]amino]-3-phenylpropanoic acid
SMILESC#CCN(CC)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-3-10-17(4-2)15(20)16-13(14(18)19)11-12-8-6-5-7-9-12/h1,5-9,13H,4,10-11H2,2H3,(H,16,20)(H,18,19)/t13-/m1/s1
InChIKeyITRIITVMJFVPRX-CYBMUJFWSA-N
MW274.32 g/mol
LogP1.35
Rot. Bonds6

About (2R)-2-[[ethyl(prop-2-ynyl)carbamoyl]amino]-3-phenylpropanoic acid

(2R)-2-[[ethyl(prop-2-ynyl)carbamoyl]amino]-3-phenylpropanoic acid (PubChem CID 104902454) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2R)-2-[[ethyl(prop-2-ynyl)carbamoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[ethyl(prop-2-ynyl)carbamoyl]amino]-3-phenylpropanoic acid
PubChem CID104902454
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(2R)-2-[[ethyl(prop-2-ynyl)carbamoyl]amino]-3-phenylpropanoic acid
SMILESC#CCN(CC)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-3-10-17(4-2)15(20)16-13(14(18)19)11-12-8-6-5-7-9-12/h1,5-9,13H,4,10-11H2,2H3,(H,16,20)(H,18,19)/t13-/m1/s1
InChIKeyITRIITVMJFVPRX-CYBMUJFWSA-N
XLogP1.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[ethyl(prop-2-ynyl)carbamoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[ethyl(prop-2-ynyl)carbamoyl]amino]-3-phenylpropanoic acid (CID 104902454) is (2R)-2-[[ethyl(prop-2-ynyl)carbamoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[ethyl(prop-2-ynyl)carbamoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[ethyl(prop-2-ynyl)carbamoyl]amino]-3-phenylpropanoic acid is C#CCN(CC)C(=O)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[ethyl(prop-2-ynyl)carbamoyl]amino]-3-phenylpropanoic acid?
The InChIKey is ITRIITVMJFVPRX-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-10-17(4-2)15(20)16-13(14(18)19)11-12-8-6-5-7-9-12/h1,5-9,13H,4,10-11H2,2H3,(H,16,20)(H,18,19)/t13-/m1/s1.
What are the key properties of (2R)-2-[[ethyl(prop-2-ynyl)carbamoyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[ethyl(prop-2-ynyl)carbamoyl]amino]-3-phenylpropanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[ethyl(prop-2-ynyl)carbamoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 104902454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).