(2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid

C15H18N2O3 — CID 104983645

IUPAC(2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid
SMILESCC#CCNC(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-2-3-11-16-15(20)17-13(14(18)19)10-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyUYTROPAVZVURCM-ZDUSSCGKSA-N
MW274.32 g/mol
LogP1.39
Rot. Bonds6

About (2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid

(2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid (PubChem CID 104983645) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid
PubChem CID104983645
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid
SMILESCC#CCNC(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-2-3-11-16-15(20)17-13(14(18)19)10-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyUYTROPAVZVURCM-ZDUSSCGKSA-N
XLogP1.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
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

(2S)-2-(2-methylprop-2-enylcarbamoylamino)-4-phenylbutanoic acid
CID 104983666
(2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid
CID 104983626
2-amino-N-but-2-ynyl-4-phenylbutanamide
CID 114929350
2-(2-methylsulfinylethylcarbamoylamino)-4-phenylbutanoic acid
CID 114920604
(2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid
CID 104983577
2-(but-3-yn-2-ylcarbamoylamino)-4-phenylbutanoic acid
CID 114920730
1-but-2-ynyl-3-(1-hydroxy-3-phenylpropan-2-yl)urea
CID 84597423
(2S)-2-(but-2-ynylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 104861187
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
(2S)-2-(cyclopropylcarbamoylamino)-4-phenylbutanoic acid
CID 104983243
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
(2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid
CID 101045533

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid (CID 104983645) is (2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid is CC#CCNC(=O)N[C@@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid?
The InChIKey is UYTROPAVZVURCM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-2-3-11-16-15(20)17-13(14(18)19)10-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1.
What are the key properties of (2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid?
(2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 104983645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).