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

C16H20N2O4 — CID 56923711

IUPAC(2R)-3-amino-4-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](C(=O)O)C(N)Cc1ccc(C#N)cc1
InChIInChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)13(14(19)20)12(18)8-10-4-6-11(9-17)7-5-10/h4-7,12-13H,8,18H2,1-3H3,(H,19,20)/t12?,13-/m1/s1
InChIKeyKUKWYMZDPWIYDP-ZGTCLIOFSA-N
MW304.35 g/mol
LogP1.47
Rot. Bonds5

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

(2R)-3-amino-4-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (PubChem CID 56923711) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (2R)-3-amino-4-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.

Molecular Properties

Compound Name(2R)-3-amino-4-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
PubChem CID56923711
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(2R)-3-amino-4-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](C(=O)O)C(N)Cc1ccc(C#N)cc1
InChIInChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)13(14(19)20)12(18)8-10-4-6-11(9-17)7-5-10/h4-7,12-13H,8,18H2,1-3H3,(H,19,20)/t12?,13-/m1/s1
InChIKeyKUKWYMZDPWIYDP-ZGTCLIOFSA-N
XLogP1.47
TPSA113.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-amino-4-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 57349754
3-amino-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 150105030
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylbutanoic acid
CID 53444959
tert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate
CID 70059435
(2S)-3-amino-4-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 56923733
tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate
CID 72980343
(2S,3S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylbutanoic acid
CID 95476060
3-[(4-cyanophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;ethane
CID 143819489
(2R,3R)-3-amino-4-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95476134
(2S)-2-[amino-(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57364503
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007

Frequently Asked Questions

What is the IUPAC name of (2R)-3-amino-4-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The IUPAC name of (2R)-3-amino-4-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (CID 56923711) is (2R)-3-amino-4-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.
What is the SMILES notation for (2R)-3-amino-4-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The canonical SMILES for (2R)-3-amino-4-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is CC(C)(C)OC(=O)[C@@H](C(=O)O)C(N)Cc1ccc(C#N)cc1.
What is the InChIKey of (2R)-3-amino-4-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The InChIKey is KUKWYMZDPWIYDP-ZGTCLIOFSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)13(14(19)20)12(18)8-10-4-6-11(9-17)7-5-10/h4-7,12-13H,8,18H2,1-3H3,(H,19,20)/t12?,13-/m1/s1.
What are the key properties of (2R)-3-amino-4-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
(2R)-3-amino-4-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid has a molecular weight of 304.35 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-amino-4-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is sourced from PubChem (CID 56923711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).