(2R)-2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid

C18H25NO3 — CID 92925443

IUPAC(2R)-2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)/C=C/c1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C18H25NO3/c1-12(2)16(17(21)22)19-15(20)11-8-13-6-9-14(10-7-13)18(3,4)5/h6-12,16H,1-5H3,(H,19,20)(H,21,22)/b11-8+/t16-/m1/s1
InChIKeySHLOYHQTLXYXHM-YCABEKBOSA-N
MW303.40 g/mol
LogP3.22
Rot. Bonds5

About (2R)-2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid

(2R)-2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 92925443) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (2R)-2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
PubChem CID92925443
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(2R)-2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)/C=C/c1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C18H25NO3/c1-12(2)16(17(21)22)19-15(20)11-8-13-6-9-14(10-7-13)18(3,4)5/h6-12,16H,1-5H3,(H,19,20)(H,21,22)/b11-8+/t16-/m1/s1
InChIKeySHLOYHQTLXYXHM-YCABEKBOSA-N
XLogP3.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-methyl-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79011095
3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 6078411
(2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 92922474
(E)-3-(4-tert-butylphenyl)-N-(3-methylbutan-2-yl)prop-2-enamide
CID 133244942
(2R)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-methylbutanoic acid
CID 79009478
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 4875063
2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 43354096
(E)-3-(4-tert-butylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]prop-2-enamide
CID 28576987
(2S,3R)-3-hydroxy-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 104964358
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 79011048
(E)-3-(4-tert-butylphenyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 94843392
(2S,3R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104964479

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid (CID 92925443) is (2R)-2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)/C=C/c1ccc(C(C)(C)C)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is SHLOYHQTLXYXHM-YCABEKBOSA-N. The full InChI is InChI=1S/C18H25NO3/c1-12(2)16(17(21)22)19-15(20)11-8-13-6-9-14(10-7-13)18(3,4)5/h6-12,16H,1-5H3,(H,19,20)(H,21,22)/b11-8+/t16-/m1/s1.
What are the key properties of (2R)-2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
(2R)-2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 303.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 92925443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).