tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

C21H34N4O5 — CID 7302473

IUPACtert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILESCC(C)C[C@@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NN
InChIInChI=1S/C21H34N4O5/c1-14(2)11-16(19(27)25-22)23-18(26)17(24-20(28)30-21(3,4)5)13-29-12-15-9-7-6-8-10-15/h6-10,14,16-17H,11-13,22H2,1-5H3,(H,23,26)(H,24,28)(H,25,27)/t16-,17+/m1/s1
InChIKeyIYCZMJMNVSEOOM-SJORKVTESA-N
MW422.53 g/mol
LogP1.62
Rot. Bonds10

About tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (PubChem CID 7302473) has the molecular formula C21H34N4O5 and a molecular weight of 422.53 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
PubChem CID7302473
Molecular FormulaC21H34N4O5
Molecular Weight422.53 g/mol
Exact Mass422.25
IUPAC Nametert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILESCC(C)C[C@@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NN
InChIInChI=1S/C21H34N4O5/c1-14(2)11-16(19(27)25-22)23-18(26)17(24-20(28)30-21(3,4)5)13-29-12-15-9-7-6-8-10-15/h6-10,14,16-17H,11-13,22H2,1-5H3,(H,23,26)(H,24,28)(H,25,27)/t16-,17+/m1/s1
InChIKeyIYCZMJMNVSEOOM-SJORKVTESA-N
XLogP1.62
TPSA131.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]carbamate
CID 15003920
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7410872
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
tert-butyl N-[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 124545804
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
methyl (2S)-2-[[2-(1-hydroxycyclohexyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoate
CID 11180700
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 59709908
benzyl (2S)-3-(difluoromethoxy)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 144572353
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 11500892
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
benzyl (3R)-4-amino-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate
CID 70618534
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (CID 7302473) is tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is CC(C)C[C@@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NN.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The InChIKey is IYCZMJMNVSEOOM-SJORKVTESA-N. The full InChI is InChI=1S/C21H34N4O5/c1-14(2)11-16(19(27)25-22)23-18(26)17(24-20(28)30-21(3,4)5)13-29-12-15-9-7-6-8-10-15/h6-10,14,16-17H,11-13,22H2,1-5H3,(H,23,26)(H,24,28)(H,25,27)/t16-,17+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate has a molecular weight of 422.53 g/mol, XLogP of 1.62, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is sourced from PubChem (CID 7302473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).