[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C28H44N4O8 — CID 135924267

IUPAC[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc1cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H44N4O8/c1-17(2)20(30-23(34)38-26(3,4)5)21(33)37-16-18-13-12-14-19(15-18)29-22(31-24(35)39-27(6,7)8)32-25(36)40-28(9,10)11/h12-15,17,20H,16H2,1-11H3,(H,30,34)(H2,29,31,32,35,36)/t20-/m1/s1
InChIKeyNDJNDZYYDADQGL-HXUWFJFHSA-N
MW564.68 g/mol
LogP5.32
Rot. Bonds6

About [3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 135924267) has the molecular formula C28H44N4O8 and a molecular weight of 564.68 g/mol. Its IUPAC name is [3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID135924267
Molecular FormulaC28H44N4O8
Molecular Weight564.68 g/mol
Exact Mass564.32
IUPAC Name[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc1cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H44N4O8/c1-17(2)20(30-23(34)38-26(3,4)5)21(33)37-16-18-13-12-14-19(15-18)29-22(31-24(35)39-27(6,7)8)32-25(36)40-28(9,10)11/h12-15,17,20H,16H2,1-11H3,(H,30,34)(H2,29,31,32,35,36)/t20-/m1/s1
InChIKeyNDJNDZYYDADQGL-HXUWFJFHSA-N
XLogP5.32
TPSA153.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 156754578
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379046
pyridin-3-ylmethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 21489285
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 59680880
(4-ethenylphenyl)methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 102262416
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
2-(phenylmethoxycarbonylamino)ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166063098
benzyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioyl]amino]butanoate
CID 10863659
benzyl (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl]diselanyl]butanoate
CID 46216918
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859
(2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 135872766

Frequently Asked Questions

What is the IUPAC name of [3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 135924267) is [3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc1cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of [3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is NDJNDZYYDADQGL-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H44N4O8/c1-17(2)20(30-23(34)38-26(3,4)5)21(33)37-16-18-13-12-14-19(15-18)29-22(31-24(35)39-27(6,7)8)32-25(36)40-28(9,10)11/h12-15,17,20H,16H2,1-11H3,(H,30,34)(H2,29,31,32,35,36)/t20-/m1/s1.
What are the key properties of [3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 564.68 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 135924267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).