tert-butyl (3S)-3-[3-chloropropyl-[(1R)-1-phenylethyl]amino]-3-phenylpropanoate

C24H32ClNO2 — CID 71490563

IUPACtert-butyl (3S)-3-[3-chloropropyl-[(1R)-1-phenylethyl]amino]-3-phenylpropanoate
SMILESC[C@H](c1ccccc1)N(CCCCl)[C@@H](CC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H32ClNO2/c1-19(20-12-7-5-8-13-20)26(17-11-16-25)22(21-14-9-6-10-15-21)18-23(27)28-24(2,3)4/h5-10,12-15,19,22H,11,16-18H2,1-4H3/t19-,22+/m1/s1
InChIKeyLGLLALKMAAMMEB-KNQAVFIVSA-N
MW401.98 g/mol
LogP6.15
Rot. Bonds9

About tert-butyl (3S)-3-[3-chloropropyl-[(1R)-1-phenylethyl]amino]-3-phenylpropanoate

tert-butyl (3S)-3-[3-chloropropyl-[(1R)-1-phenylethyl]amino]-3-phenylpropanoate (PubChem CID 71490563) has the molecular formula C24H32ClNO2 and a molecular weight of 401.98 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-chloropropyl-[(1R)-1-phenylethyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[3-chloropropyl-[(1R)-1-phenylethyl]amino]-3-phenylpropanoate
PubChem CID71490563
Molecular FormulaC24H32ClNO2
Molecular Weight401.98 g/mol
Exact Mass401.21
IUPAC Nametert-butyl (3S)-3-[3-chloropropyl-[(1R)-1-phenylethyl]amino]-3-phenylpropanoate
SMILESC[C@H](c1ccccc1)N(CCCCl)[C@@H](CC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H32ClNO2/c1-19(20-12-7-5-8-13-20)26(17-11-16-25)22(21-14-9-6-10-15-21)18-23(27)28-24(2,3)4/h5-10,12-15,19,22H,11,16-18H2,1-4H3/t19-,22+/m1/s1
InChIKeyLGLLALKMAAMMEB-KNQAVFIVSA-N
XLogP6.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.98
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate
CID 86755237
tert-butyl 3-phenyl-3-[1-phenylethyl-[(E)-3-phenylprop-2-enyl]amino]propanoate
CID 19350235
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanoate
CID 122472814
tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-propan-2-ylsulfonylphenyl)propanoate
CID 58789289
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2,4-difluorophenyl)phenyl]propanoate
CID 140935723
tert-butyl (3S)-3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-(3-bromophenyl)propanoate
CID 101047735
tert-butyl (E,3R)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]hex-4-enoate
CID 10980402
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 67209446
tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 24745405
tert-butyl 3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-2-ylpropanoate
CID 10863232

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-chloropropyl-[(1R)-1-phenylethyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (3S)-3-[3-chloropropyl-[(1R)-1-phenylethyl]amino]-3-phenylpropanoate (CID 71490563) is tert-butyl (3S)-3-[3-chloropropyl-[(1R)-1-phenylethyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (3S)-3-[3-chloropropyl-[(1R)-1-phenylethyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (3S)-3-[3-chloropropyl-[(1R)-1-phenylethyl]amino]-3-phenylpropanoate is C[C@H](c1ccccc1)N(CCCCl)[C@@H](CC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (3S)-3-[3-chloropropyl-[(1R)-1-phenylethyl]amino]-3-phenylpropanoate?
The InChIKey is LGLLALKMAAMMEB-KNQAVFIVSA-N. The full InChI is InChI=1S/C24H32ClNO2/c1-19(20-12-7-5-8-13-20)26(17-11-16-25)22(21-14-9-6-10-15-21)18-23(27)28-24(2,3)4/h5-10,12-15,19,22H,11,16-18H2,1-4H3/t19-,22+/m1/s1.
What are the key properties of tert-butyl (3S)-3-[3-chloropropyl-[(1R)-1-phenylethyl]amino]-3-phenylpropanoate?
tert-butyl (3S)-3-[3-chloropropyl-[(1R)-1-phenylethyl]amino]-3-phenylpropanoate has a molecular weight of 401.98 g/mol, XLogP of 6.15, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[3-chloropropyl-[(1R)-1-phenylethyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 71490563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).