(2S)-2-(2-methylprop-2-enylcarbamoylamino)-4-phenylbutanoic acid

C15H20N2O3 — CID 104983666

IUPAC(2S)-2-(2-methylprop-2-enylcarbamoylamino)-4-phenylbutanoic acid
SMILESC=C(C)CNC(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-11(2)10-16-15(20)17-13(14(18)19)9-8-12-6-4-3-5-7-12/h3-7,13H,1,8-10H2,2H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyACZCTIDYUAKNTD-ZDUSSCGKSA-N
MW276.34 g/mol
LogP1.95
Rot. Bonds7

About (2S)-2-(2-methylprop-2-enylcarbamoylamino)-4-phenylbutanoic acid

(2S)-2-(2-methylprop-2-enylcarbamoylamino)-4-phenylbutanoic acid (PubChem CID 104983666) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (2S)-2-(2-methylprop-2-enylcarbamoylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-methylprop-2-enylcarbamoylamino)-4-phenylbutanoic acid
PubChem CID104983666
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(2S)-2-(2-methylprop-2-enylcarbamoylamino)-4-phenylbutanoic acid
SMILESC=C(C)CNC(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-11(2)10-16-15(20)17-13(14(18)19)9-8-12-6-4-3-5-7-12/h3-7,13H,1,8-10H2,2H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyACZCTIDYUAKNTD-ZDUSSCGKSA-N
XLogP1.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid
CID 104983645
4-hydroxy-2-(2-methylprop-2-enylcarbamoylamino)butanoic acid
CID 114618138
(2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid
CID 104983626
2-(2-methylsulfinylethylcarbamoylamino)-4-phenylbutanoic acid
CID 114920604
(2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid
CID 104983577
(2S)-5-amino-2-(2-methylprop-2-enylcarbamoylamino)-5-oxopentanoic acid
CID 104940138
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(2-methylprop-2-enyl)urea
CID 91650522
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid
CID 10850225
2-(but-3-yn-2-ylcarbamoylamino)-4-phenylbutanoic acid
CID 114920730
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
(2S)-2-(cyclopropylcarbamoylamino)-4-phenylbutanoic acid
CID 104983243
N-(2-methylprop-2-enyl)-3-phenylpropanamide
CID 11469759

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylprop-2-enylcarbamoylamino)-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-(2-methylprop-2-enylcarbamoylamino)-4-phenylbutanoic acid (CID 104983666) is (2S)-2-(2-methylprop-2-enylcarbamoylamino)-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-(2-methylprop-2-enylcarbamoylamino)-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-(2-methylprop-2-enylcarbamoylamino)-4-phenylbutanoic acid is C=C(C)CNC(=O)N[C@@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(2-methylprop-2-enylcarbamoylamino)-4-phenylbutanoic acid?
The InChIKey is ACZCTIDYUAKNTD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11(2)10-16-15(20)17-13(14(18)19)9-8-12-6-4-3-5-7-12/h3-7,13H,1,8-10H2,2H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1.
What are the key properties of (2S)-2-(2-methylprop-2-enylcarbamoylamino)-4-phenylbutanoic acid?
(2S)-2-(2-methylprop-2-enylcarbamoylamino)-4-phenylbutanoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylprop-2-enylcarbamoylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 104983666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).