(4-nitrophenyl)methyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate

C22H24N4O6 — CID 53318763

IUPAC(4-nitrophenyl)methyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate
SMILESC[C@H](NC(=O)[C@]1(Cc2ccccc2)CCN1C(=O)OCc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIInChI=1S/C22H24N4O6/c1-15(19(23)27)24-20(28)22(13-16-5-3-2-4-6-16)11-12-25(22)21(29)32-14-17-7-9-18(10-8-17)26(30)31/h2-10,15H,11-14H2,1H3,(H2,23,27)(H,24,28)/t15-,22+/m0/s1
InChIKeyDKYGXOQSYMXXJT-OYHNWAKOSA-N
MW440.46 g/mol
LogP1.91
Rot. Bonds8

About (4-nitrophenyl)methyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate

(4-nitrophenyl)methyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate (PubChem CID 53318763) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate
PubChem CID53318763
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Name(4-nitrophenyl)methyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate
SMILESC[C@H](NC(=O)[C@]1(Cc2ccccc2)CCN1C(=O)OCc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIInChI=1S/C22H24N4O6/c1-15(19(23)27)24-20(28)22(13-16-5-3-2-4-6-16)11-12-25(22)21(29)32-14-17-7-9-18(10-8-17)26(30)31/h2-10,15H,11-14H2,1H3,(H2,23,27)(H,24,28)/t15-,22+/m0/s1
InChIKeyDKYGXOQSYMXXJT-OYHNWAKOSA-N
XLogP1.91
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate (CID 53318763) is (4-nitrophenyl)methyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (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)OCc1ccc([N+](=O)[O-])cc1)C(N)=O.
What is the InChIKey of (4-nitrophenyl)methyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate?
The InChIKey is DKYGXOQSYMXXJT-OYHNWAKOSA-N. The full InChI is InChI=1S/C22H24N4O6/c1-15(19(23)27)24-20(28)22(13-16-5-3-2-4-6-16)11-12-25(22)21(29)32-14-17-7-9-18(10-8-17)26(30)31/h2-10,15H,11-14H2,1H3,(H2,23,27)(H,24,28)/t15-,22+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate?
(4-nitrophenyl)methyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate has a molecular weight of 440.46 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate is sourced from PubChem (CID 53318763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).