(2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid

C16H23NO4 — CID 95475905

IUPAC(2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESCc1ccccc1C[C@@H](N)[C@H](C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO4/c1-10-7-5-6-8-11(10)9-12(17)13(14(18)19)15(20)21-16(2,3)4/h5-8,12-13H,9,17H2,1-4H3,(H,18,19)/t12-,13-/m1/s1
InChIKeyLIAMVIJMTIJZCU-CHWSQXEVSA-N
MW293.36 g/mol
LogP1.91
Rot. Bonds5

About (2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid

(2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (PubChem CID 95475905) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
PubChem CID95475905
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESCc1ccccc1C[C@@H](N)[C@H](C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO4/c1-10-7-5-6-8-11(10)9-12(17)13(14(18)19)15(20)21-16(2,3)4/h5-8,12-13H,9,17H2,1-4H3,(H,18,19)/t12-,13-/m1/s1
InChIKeyLIAMVIJMTIJZCU-CHWSQXEVSA-N
XLogP1.91
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95383619
(2R,3S)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95383620
tert-butyl (2R)-2-amino-3-(2-methylphenyl)propanoate
CID 134989278
(2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 95475888
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 56923716
tert-butyl 2-cyano-3-(2-methylphenyl)propanoate
CID 102082957
(2S)-3-amino-4-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 57349754
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylbutanoic acid
CID 53444959
3-amino-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 150105030
(2R,3R)-3-amino-4-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95476134
3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 174431807
(2S,3S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylbutanoic acid
CID 95476060

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The IUPAC name of (2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (CID 95475905) is (2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.
What is the SMILES notation for (2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The canonical SMILES for (2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is Cc1ccccc1C[C@@H](N)[C@H](C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The InChIKey is LIAMVIJMTIJZCU-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H23NO4/c1-10-7-5-6-8-11(10)9-12(17)13(14(18)19)15(20)21-16(2,3)4/h5-8,12-13H,9,17H2,1-4H3,(H,18,19)/t12-,13-/m1/s1.
What are the key properties of (2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
(2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid has a molecular weight of 293.36 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is sourced from PubChem (CID 95475905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).