phenyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate

C21H23N3O4 — CID 53324053

IUPACphenyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate
SMILESC[C@H](NC(=O)[C@]1(Cc2ccccc2)CCN1C(=O)Oc1ccccc1)C(N)=O
InChIInChI=1S/C21H23N3O4/c1-15(18(22)25)23-19(26)21(14-16-8-4-2-5-9-16)12-13-24(21)20(27)28-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H2,22,25)(H,23,26)/t15-,21+/m0/s1
InChIKeyIBCHSOUFPKJZEK-YCRPNKLZSA-N
MW381.43 g/mol
LogP1.86
Rot. Bonds6

About phenyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate

phenyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate (PubChem CID 53324053) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is phenyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate.

Molecular Properties

Compound Namephenyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate
PubChem CID53324053
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Namephenyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate
SMILESC[C@H](NC(=O)[C@]1(Cc2ccccc2)CCN1C(=O)Oc1ccccc1)C(N)=O
InChIInChI=1S/C21H23N3O4/c1-15(18(22)25)23-19(26)21(14-16-8-4-2-5-9-16)12-13-24(21)20(27)28-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H2,22,25)(H,23,26)/t15-,21+/m0/s1
InChIKeyIBCHSOUFPKJZEK-YCRPNKLZSA-N
XLogP1.86
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate?
The IUPAC name of phenyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate (CID 53324053) is phenyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate.
What is the SMILES notation for phenyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate?
The canonical SMILES for phenyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate is C[C@H](NC(=O)[C@]1(Cc2ccccc2)CCN1C(=O)Oc1ccccc1)C(N)=O.
What is the InChIKey of phenyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate?
The InChIKey is IBCHSOUFPKJZEK-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-15(18(22)25)23-19(26)21(14-16-8-4-2-5-9-16)12-13-24(21)20(27)28-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H2,22,25)(H,23,26)/t15-,21+/m0/s1.
What are the key properties of phenyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate?
phenyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate is sourced from PubChem (CID 53324053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).