[2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C23H36N2O6 — CID 171621352

IUPAC[2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C23H36N2O6/c1-16(2)18(25-21(28)31-22(3,4)5)19(26)30-23(6,7)13-14-24-20(27)29-15-17-11-9-8-10-12-17/h8-12,16,18H,13-15H2,1-7H3,(H,24,27)(H,25,28)/t18-/m0/s1
InChIKeyOZORRYJLPKMSFL-SFHVURJKSA-N
MW436.55 g/mol
LogP4.17
Rot. Bonds9

About [2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 171621352) has the molecular formula C23H36N2O6 and a molecular weight of 436.55 g/mol. Its IUPAC name is [2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID171621352
Molecular FormulaC23H36N2O6
Molecular Weight436.55 g/mol
Exact Mass436.26
IUPAC Name[2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C23H36N2O6/c1-16(2)18(25-21(28)31-22(3,4)5)19(26)30-23(6,7)13-14-24-20(27)29-15-17-11-9-8-10-12-17/h8-12,16,18H,13-15H2,1-7H3,(H,24,27)(H,25,28)/t18-/m0/s1
InChIKeyOZORRYJLPKMSFL-SFHVURJKSA-N
XLogP4.17
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-(phenylmethoxycarbonylamino)ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166063098
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
tert-butyl (2R)-3-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 66843039
methyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 71457587
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxycarbonylamino)propoxy]butanoate
CID 155209718
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
tert-butyl (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxycarbonylamino)propoxy]butanoate;sulfane
CID 158958366
benzyl N-[(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 54311915
2-(phenylmethoxycarbonylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156835535
(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379046
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 171621352) is [2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)CCNC(=O)OCc1ccccc1.
What is the InChIKey of [2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is OZORRYJLPKMSFL-SFHVURJKSA-N. The full InChI is InChI=1S/C23H36N2O6/c1-16(2)18(25-21(28)31-22(3,4)5)19(26)30-23(6,7)13-14-24-20(27)29-15-17-11-9-8-10-12-17/h8-12,16,18H,13-15H2,1-7H3,(H,24,27)(H,25,28)/t18-/m0/s1.
What are the key properties of [2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 436.55 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 171621352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).