tert-butyl (3S)-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,4-dimethylpentanoate

C19H31NO3 — CID 11267208

IUPACtert-butyl (3S)-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,4-dimethylpentanoate
SMILESCC(C)(C)OC(=O)C[C@H](N[C@H](CO)c1ccccc1)C(C)(C)C
InChIInChI=1S/C19H31NO3/c1-18(2,3)16(12-17(22)23-19(4,5)6)20-15(13-21)14-10-8-7-9-11-14/h7-11,15-16,20-21H,12-13H2,1-6H3/t15-,16+/m1/s1
InChIKeyCMKWWNXCAUEKLL-CVEARBPZSA-N
MW321.46 g/mol
LogP3.46
Rot. Bonds6

About tert-butyl (3S)-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,4-dimethylpentanoate

tert-butyl (3S)-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,4-dimethylpentanoate (PubChem CID 11267208) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,4-dimethylpentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,4-dimethylpentanoate
PubChem CID11267208
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Nametert-butyl (3S)-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,4-dimethylpentanoate
SMILESCC(C)(C)OC(=O)C[C@H](N[C@H](CO)c1ccccc1)C(C)(C)C
InChIInChI=1S/C19H31NO3/c1-18(2,3)16(12-17(22)23-19(4,5)6)20-15(13-21)14-10-8-7-9-11-14/h7-11,15-16,20-21H,12-13H2,1-6H3/t15-,16+/m1/s1
InChIKeyCMKWWNXCAUEKLL-CVEARBPZSA-N
XLogP3.46
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,4-dimethylpentanoate with MolForge

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Related Compounds

tert-butyl 2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetate
CID 15391419
tert-butyl (3R)-3-anilino-3-phenylpropanoate
CID 134904442
(2R)-2-[[(3R)-2,2-dimethylhex-5-en-3-yl]amino]-2-phenylethanol
CID 11172674
ethyl (3R)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-4-methylpentanoate
CID 102303294
tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101201490
tert-butyl (3S)-4-oxo-3-phenylbutanoate
CID 165121865
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 67209446
tert-butyl N-[(1S)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 101461135
(2R)-2-[[(E,3R)-2,2-dimethyl-6-trimethylsilylhex-5-en-3-yl]amino]-2-phenylethanol
CID 134926878
tert-butyl 3-(1-phenylpropylamino)propanoate
CID 103785968

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,4-dimethylpentanoate?
The IUPAC name of tert-butyl (3S)-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,4-dimethylpentanoate (CID 11267208) is tert-butyl (3S)-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,4-dimethylpentanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,4-dimethylpentanoate?
The canonical SMILES for tert-butyl (3S)-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,4-dimethylpentanoate is CC(C)(C)OC(=O)C[C@H](N[C@H](CO)c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,4-dimethylpentanoate?
The InChIKey is CMKWWNXCAUEKLL-CVEARBPZSA-N. The full InChI is InChI=1S/C19H31NO3/c1-18(2,3)16(12-17(22)23-19(4,5)6)20-15(13-21)14-10-8-7-9-11-14/h7-11,15-16,20-21H,12-13H2,1-6H3/t15-,16+/m1/s1.
What are the key properties of tert-butyl (3S)-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,4-dimethylpentanoate?
tert-butyl (3S)-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,4-dimethylpentanoate has a molecular weight of 321.46 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,4-dimethylpentanoate is sourced from PubChem (CID 11267208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).