benzyl (2R)-2-benzyl-2-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate

C29H31N3O4 — CID 53322710

IUPACbenzyl (2R)-2-benzyl-2-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
SMILESC[C@H](NC(=O)[C@@]1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C29H31N3O4/c1-22(26(33)30-20-24-13-7-3-8-14-24)31-27(34)29(19-23-11-5-2-6-12-23)17-18-32(29)28(35)36-21-25-15-9-4-10-16-25/h2-16,22H,17-21H2,1H3,(H,30,33)(H,31,34)/t22-,29-/m0/s1
InChIKeyLZHFRBIQGPNAHD-ZTOMLWHTSA-N
MW485.58 g/mol
LogP3.83
Rot. Bonds9

About benzyl (2R)-2-benzyl-2-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate

benzyl (2R)-2-benzyl-2-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate (PubChem CID 53322710) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is benzyl (2R)-2-benzyl-2-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-benzyl-2-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
PubChem CID53322710
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Namebenzyl (2R)-2-benzyl-2-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
SMILESC[C@H](NC(=O)[C@@]1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C29H31N3O4/c1-22(26(33)30-20-24-13-7-3-8-14-24)31-27(34)29(19-23-11-5-2-6-12-23)17-18-32(29)28(35)36-21-25-15-9-4-10-16-25/h2-16,22H,17-21H2,1H3,(H,30,33)(H,31,34)/t22-,29-/m0/s1
InChIKeyLZHFRBIQGPNAHD-ZTOMLWHTSA-N
XLogP3.83
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-benzyl-2-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-benzyl-2-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate (CID 53322710) is benzyl (2R)-2-benzyl-2-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-benzyl-2-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-benzyl-2-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate is C[C@H](NC(=O)[C@@]1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-benzyl-2-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate?
The InChIKey is LZHFRBIQGPNAHD-ZTOMLWHTSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-22(26(33)30-20-24-13-7-3-8-14-24)31-27(34)29(19-23-11-5-2-6-12-23)17-18-32(29)28(35)36-21-25-15-9-4-10-16-25/h2-16,22H,17-21H2,1H3,(H,30,33)(H,31,34)/t22-,29-/m0/s1.
What are the key properties of benzyl (2R)-2-benzyl-2-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate?
benzyl (2R)-2-benzyl-2-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate has a molecular weight of 485.58 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-benzyl-2-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 53322710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).