benzyl N-[(2S)-1-oxo-1-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propan-2-yl]carbamate

C22H26N4O6 — CID 16745953

IUPACbenzyl N-[(2S)-1-oxo-1-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H26N4O6/c1-15(23-21(29)31-13-17-9-5-3-6-10-17)19(27)25-26-20(28)16(2)24-22(30)32-14-18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,23,29)(H,24,30)(H,25,27)(H,26,28)/t15-,16-/m0/s1
InChIKeyLTFWMUHHIWZVIX-HOTGVXAUSA-N
MW442.47 g/mol
LogP1.76
Rot. Bonds8

About benzyl N-[(2S)-1-oxo-1-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-1-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propan-2-yl]carbamate (PubChem CID 16745953) has the molecular formula C22H26N4O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-1-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-1-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propan-2-yl]carbamate
PubChem CID16745953
Molecular FormulaC22H26N4O6
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Namebenzyl N-[(2S)-1-oxo-1-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H26N4O6/c1-15(23-21(29)31-13-17-9-5-3-6-10-17)19(27)25-26-20(28)16(2)24-22(30)32-14-18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,23,29)(H,24,30)(H,25,27)(H,26,28)/t15-,16-/m0/s1
InChIKeyLTFWMUHHIWZVIX-HOTGVXAUSA-N
XLogP1.76
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-1-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-1-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propan-2-yl]carbamate (CID 16745953) is benzyl N-[(2S)-1-oxo-1-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-1-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-1-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-1-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propan-2-yl]carbamate?
The InChIKey is LTFWMUHHIWZVIX-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H26N4O6/c1-15(23-21(29)31-13-17-9-5-3-6-10-17)19(27)25-26-20(28)16(2)24-22(30)32-14-18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,23,29)(H,24,30)(H,25,27)(H,26,28)/t15-,16-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-1-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-1-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propan-2-yl]carbamate has a molecular weight of 442.47 g/mol, XLogP of 1.76, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-1-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propan-2-yl]carbamate is sourced from PubChem (CID 16745953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).