benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate

C22H27NO4 — CID 101254039

IUPACbenzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)OCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H27NO4/c1-22(2,3)27-21(25)23-19(14-17-10-6-4-7-11-17)15-20(24)26-16-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyAOOZKWKJVJUPKF-IBGZPJMESA-N
MW369.46 g/mol
LogP4.26
Rot. Bonds7

About benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate

benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate (PubChem CID 101254039) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
PubChem CID101254039
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Namebenzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)OCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H27NO4/c1-22(2,3)27-21(25)23-19(14-17-10-6-4-7-11-17)15-20(24)26-16-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyAOOZKWKJVJUPKF-IBGZPJMESA-N
XLogP4.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Mdl-28170
CID 72430
(3S)-3-Benzyloxycarbonylamino-1-chloro-4-phenyl-2-butanone
CID 99625
Mdl 201053
CID 122019
Benzyloxycarbonyl-L-phenylalanine
CID 70878
IN2-(benzyloxycarbonyl)-N6-(tert-butoxycarbonyl)-L-lysine
CID 98765
Z-Phe-Leu-OH
CID 7272330
N-benzyloxycarbonyl-DL-3-phenylalanine
CID 100081
N-(Benzyloxycarbonyl)-D-phenylalanine
CID 675678
Z-FA-Fmk
CID 5311161
N-Benzyloxycarbonylphenylalanylalanine
CID 152128
[(S)-1-((S)-1-Benzyl-2-oxo-ethylcarbamoyl)-ethyl]-carbamic acid benzyl ester
CID 455773
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-7-oxo-hept-2-enoate
CID 6478266

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
The IUPAC name of benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate (CID 101254039) is benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate.
What is the SMILES notation for benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
The canonical SMILES for benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate is CC(C)(C)OC(=O)N[C@H](CC(=O)OCc1ccccc1)Cc1ccccc1.
What is the InChIKey of benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
The InChIKey is AOOZKWKJVJUPKF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27NO4/c1-22(2,3)27-21(25)23-19(14-17-10-6-4-7-11-17)15-20(24)26-16-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3,(H,23,25)/t19-/m0/s1.
What are the key properties of benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate has a molecular weight of 369.46 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate is sourced from PubChem (CID 101254039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).