tert-butyl (3S)-3-(benzhydrylideneamino)-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate

C29H32N2O3 — CID 11328570

IUPACtert-butyl (3S)-3-(benzhydrylideneamino)-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate
SMILESC[C@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)N=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32N2O3/c1-21(22-14-8-5-9-15-22)30-28(33)25(20-26(32)34-29(2,3)4)31-27(23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,21,25H,20H2,1-4H3,(H,30,33)/t21-,25-/m0/s1
InChIKeyYPSKWJRFCMCKSA-OFVILXPXSA-N
MW456.59 g/mol
LogP5.50
Rot. Bonds8

About tert-butyl (3S)-3-(benzhydrylideneamino)-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate

tert-butyl (3S)-3-(benzhydrylideneamino)-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate (PubChem CID 11328570) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is tert-butyl (3S)-3-(benzhydrylideneamino)-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(benzhydrylideneamino)-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate
PubChem CID11328570
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Nametert-butyl (3S)-3-(benzhydrylideneamino)-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate
SMILESC[C@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)N=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32N2O3/c1-21(22-14-8-5-9-15-22)30-28(33)25(20-26(32)34-29(2,3)4)31-27(23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,21,25H,20H2,1-4H3,(H,30,33)/t21-,25-/m0/s1
InChIKeyYPSKWJRFCMCKSA-OFVILXPXSA-N
XLogP5.50
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-amino-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate
CID 167312578
5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate
CID 73300495
tert-butyl N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 26791694
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(benzhydrylideneamino)-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoate
CID 101231885
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11360059
tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11725386
tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamate
CID 59875757
tert-butyl (3R)-3-anilino-3-phenylpropanoate
CID 134904442
tert-butyl (2R)-2-(benzhydrylideneamino)-3-dimethylsilylpropanoate
CID 174032686
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(benzhydrylideneamino)-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate?
The IUPAC name of tert-butyl (3S)-3-(benzhydrylideneamino)-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate (CID 11328570) is tert-butyl (3S)-3-(benzhydrylideneamino)-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate.
What is the SMILES notation for tert-butyl (3S)-3-(benzhydrylideneamino)-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate?
The canonical SMILES for tert-butyl (3S)-3-(benzhydrylideneamino)-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate is C[C@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)N=C(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (3S)-3-(benzhydrylideneamino)-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate?
The InChIKey is YPSKWJRFCMCKSA-OFVILXPXSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-21(22-14-8-5-9-15-22)30-28(33)25(20-26(32)34-29(2,3)4)31-27(23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,21,25H,20H2,1-4H3,(H,30,33)/t21-,25-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(benzhydrylideneamino)-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate?
tert-butyl (3S)-3-(benzhydrylideneamino)-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate has a molecular weight of 456.59 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(benzhydrylideneamino)-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate is sourced from PubChem (CID 11328570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).