benzyl N-[2-methoxy-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]carbamate

C23H29N3O6 — CID 14304942

IUPACbenzyl N-[2-methoxy-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]carbamate
SMILESCOc1cc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc1NC(=O)OCc1ccccc1
InChIInChI=1S/C23H29N3O6/c1-15(24-22(29)32-23(2,3)4)20(27)25-17-11-12-18(19(13-17)30-5)26-21(28)31-14-16-9-7-6-8-10-16/h6-13,15H,14H2,1-5H3,(H,24,29)(H,25,27)(H,26,28)/t15-/m0/s1
InChIKeyDJWJWJIZUOKIBG-HNNXBMFYSA-N
MW443.50 g/mol
LogP4.30
Rot. Bonds7

About benzyl N-[2-methoxy-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]carbamate

benzyl N-[2-methoxy-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]carbamate (PubChem CID 14304942) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is benzyl N-[2-methoxy-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-methoxy-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]carbamate
PubChem CID14304942
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Namebenzyl N-[2-methoxy-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]carbamate
SMILESCOc1cc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc1NC(=O)OCc1ccccc1
InChIInChI=1S/C23H29N3O6/c1-15(24-22(29)32-23(2,3)4)20(27)25-17-11-12-18(19(13-17)30-5)26-21(28)31-14-16-9-7-6-8-10-16/h6-13,15H,14H2,1-5H3,(H,24,29)(H,25,27)(H,26,28)/t15-/m0/s1
InChIKeyDJWJWJIZUOKIBG-HNNXBMFYSA-N
XLogP4.30
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl N-[2-methoxy-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]carbamate with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
tert-butyl N-[1-oxo-1-[(6-phenylmethoxy-3-pyridinyl)amino]propan-2-yl]carbamate
CID 55960876
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
benzyl N-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 73319686
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 43007898
benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-1-oxopropan-2-yl]carbamate
CID 26245375
tert-butyl N-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl]carbamate
CID 166453865

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-methoxy-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]carbamate?
The IUPAC name of benzyl N-[2-methoxy-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]carbamate (CID 14304942) is benzyl N-[2-methoxy-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]carbamate.
What is the SMILES notation for benzyl N-[2-methoxy-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]carbamate?
The canonical SMILES for benzyl N-[2-methoxy-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]carbamate is COc1cc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-methoxy-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]carbamate?
The InChIKey is DJWJWJIZUOKIBG-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-15(24-22(29)32-23(2,3)4)20(27)25-17-11-12-18(19(13-17)30-5)26-21(28)31-14-16-9-7-6-8-10-16/h6-13,15H,14H2,1-5H3,(H,24,29)(H,25,27)(H,26,28)/t15-/m0/s1.
What are the key properties of benzyl N-[2-methoxy-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]carbamate?
benzyl N-[2-methoxy-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]carbamate has a molecular weight of 443.50 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-methoxy-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]carbamate is sourced from PubChem (CID 14304942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).