2-[[(Z)-3-chloro-2-methylprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid

C14H17ClN2O3 — CID 106437205

IUPAC2-[[(Z)-3-chloro-2-methylprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid
SMILESC/C(=C/Cl)CNC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H17ClN2O3/c1-10(8-15)9-16-14(20)17-12(13(18)19)7-11-5-3-2-4-6-11/h2-6,8,12H,7,9H2,1H3,(H,18,19)(H2,16,17,20)/b10-8-
InChIKeyMWZVYJZBGXDYLO-NTMALXAHSA-N
MW296.75 g/mol
LogP2.12
Rot. Bonds6

About 2-[[(Z)-3-chloro-2-methylprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid

2-[[(Z)-3-chloro-2-methylprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid (PubChem CID 106437205) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 2-[[(Z)-3-chloro-2-methylprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-chloro-2-methylprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid
PubChem CID106437205
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name2-[[(Z)-3-chloro-2-methylprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid
SMILESC/C(=C/Cl)CNC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H17ClN2O3/c1-10(8-15)9-16-14(20)17-12(13(18)19)7-11-5-3-2-4-6-11/h2-6,8,12H,7,9H2,1H3,(H,18,19)(H2,16,17,20)/b10-8-
InChIKeyMWZVYJZBGXDYLO-NTMALXAHSA-N
XLogP2.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(E)-3-chloroprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid
CID 45333080
(2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid
CID 61201697
2-(2-methylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 4019220
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
CID 2016664
(2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 104902504
2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid
CID 112703481
2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid
CID 61481285
(2R)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 119367206
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
(2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid
CID 71348421
2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018453
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-chloro-2-methylprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[(Z)-3-chloro-2-methylprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid (CID 106437205) is 2-[[(Z)-3-chloro-2-methylprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(Z)-3-chloro-2-methylprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(Z)-3-chloro-2-methylprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid is C/C(=C/Cl)CNC(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(Z)-3-chloro-2-methylprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid?
The InChIKey is MWZVYJZBGXDYLO-NTMALXAHSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-10(8-15)9-16-14(20)17-12(13(18)19)7-11-5-3-2-4-6-11/h2-6,8,12H,7,9H2,1H3,(H,18,19)(H2,16,17,20)/b10-8-.
What are the key properties of 2-[[(Z)-3-chloro-2-methylprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid?
2-[[(Z)-3-chloro-2-methylprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 296.75 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-chloro-2-methylprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 106437205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).