(E)-3-[2-methyl-5-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]phenyl]prop-2-enoic acid

C16H21NO3S — CID 81475619

IUPAC(E)-3-[2-methyl-5-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCSCC(C)CNC(=O)c1ccc(C)c(/C=C/C(=O)O)c1
InChIInChI=1S/C16H21NO3S/c1-11(10-21-3)9-17-16(20)14-5-4-12(2)13(8-14)6-7-15(18)19/h4-8,11H,9-10H2,1-3H3,(H,17,20)(H,18,19)/b7-6+
InChIKeyAWRDOKDZAOZIJE-VOTSOKGWSA-N
MW307.42 g/mol
LogP2.82
Rot. Bonds7

About (E)-3-[2-methyl-5-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]phenyl]prop-2-enoic acid

(E)-3-[2-methyl-5-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 81475619) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is (E)-3-[2-methyl-5-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-methyl-5-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID81475619
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name(E)-3-[2-methyl-5-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCSCC(C)CNC(=O)c1ccc(C)c(/C=C/C(=O)O)c1
InChIInChI=1S/C16H21NO3S/c1-11(10-21-3)9-17-16(20)14-5-4-12(2)13(8-14)6-7-15(18)19/h4-8,11H,9-10H2,1-3H3,(H,17,20)(H,18,19)/b7-6+
InChIKeyAWRDOKDZAOZIJE-VOTSOKGWSA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-[(3-methoxy-2-methylpropyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81476228
(E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 81476908
(E)-3-[2-methyl-5-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 81460577
(E)-3-[2-methyl-5-(pentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 81488598
(E)-3-[5-(2-cyclopropylethylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 81488602
(E)-3-[2-methyl-5-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81475820
3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
CID 117062155
3-amino-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 63981976
3-amino-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 63982617
3-[2-fluoro-4-(2-methylsulfanylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76996648
4-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 63961042
3-[2-methoxy-5-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 76996666

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methyl-5-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-methyl-5-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]phenyl]prop-2-enoic acid (CID 81475619) is (E)-3-[2-methyl-5-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-methyl-5-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-methyl-5-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]phenyl]prop-2-enoic acid is CSCC(C)CNC(=O)c1ccc(C)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[2-methyl-5-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is AWRDOKDZAOZIJE-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-11(10-21-3)9-17-16(20)14-5-4-12(2)13(8-14)6-7-15(18)19/h4-8,11H,9-10H2,1-3H3,(H,17,20)(H,18,19)/b7-6+.
What are the key properties of (E)-3-[2-methyl-5-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]phenyl]prop-2-enoic acid?
(E)-3-[2-methyl-5-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 307.42 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-methyl-5-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 81475619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).