tert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate

C14H20N2O3 — CID 54337711

IUPACtert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@H](N)C(=O)Nc1ccccc1
InChIInChI=1S/C14H20N2O3/c1-14(2,3)19-12(17)9-11(15)13(18)16-10-7-5-4-6-8-10/h4-8,11H,9,15H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyTWRRRBVHEAVIJS-NSHDSACASA-N
MW264.32 g/mol
LogP1.68
Rot. Bonds4

About tert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate

tert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate (PubChem CID 54337711) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate
PubChem CID54337711
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Nametert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@H](N)C(=O)Nc1ccccc1
InChIInChI=1S/C14H20N2O3/c1-14(2,3)19-12(17)9-11(15)13(18)16-10-7-5-4-6-8-10/h4-8,11H,9,15H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyTWRRRBVHEAVIJS-NSHDSACASA-N
XLogP1.68
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]benzoic acid
CID 18323076
tert-butyl (3R)-3-amino-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate
CID 167312578
tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate
CID 14514034
2-amino-N-phenylbutanediamide;dihydrochloride
CID 70455433
tert-butyl (3R)-3-anilino-3-phenylpropanoate
CID 134904442
tert-butyl (3R)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate
CID 122173666
tert-butyl (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoate
CID 54442408
1-O-benzyl 4-O-tert-butyl (2S)-2-[(phenylcarbamoylamino)methyl]butanedioate
CID 58301914
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
tert-butyl 4-[(2-amino-3-phenylpropanoyl)amino]benzenecarboperoxoate
CID 174598628
tert-butyl (3R)-3-amino-3-(4-phenylphenyl)propanoate
CID 131888301
tert-butyl 2-[[(2R)-2-amino-2-phenylacetyl]amino]acetate
CID 67006160

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate (CID 54337711) is tert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate is CC(C)(C)OC(=O)C[C@H](N)C(=O)Nc1ccccc1.
What is the InChIKey of tert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate?
The InChIKey is TWRRRBVHEAVIJS-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N2O3/c1-14(2,3)19-12(17)9-11(15)13(18)16-10-7-5-4-6-8-10/h4-8,11H,9,15H2,1-3H3,(H,16,18)/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate?
tert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate has a molecular weight of 264.32 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate is sourced from PubChem (CID 54337711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).