(4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid

C22H31NO8 — CID 141142502

IUPAC(4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H](CCC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C22H31NO8/c1-21(2,3)30-19(27)23(20(28)31-22(4,5)6)16(12-13-17(24)25)18(26)29-14-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3,(H,24,25)/t16-/m1/s1
InChIKeyBBOKQSYAYUOEGR-MRXNPFEDSA-N
MW437.49 g/mol
LogP4.14
Rot. Bonds7

About (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid

(4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid (PubChem CID 141142502) has the molecular formula C22H31NO8 and a molecular weight of 437.49 g/mol. Its IUPAC name is (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid.

Molecular Properties

Compound Name(4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
PubChem CID141142502
Molecular FormulaC22H31NO8
Molecular Weight437.49 g/mol
Exact Mass437.20
IUPAC Name(4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H](CCC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C22H31NO8/c1-21(2,3)30-19(27)23(20(28)31-22(4,5)6)16(12-13-17(24)25)18(26)29-14-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3,(H,24,25)/t16-/m1/s1
InChIKeyBBOKQSYAYUOEGR-MRXNPFEDSA-N
XLogP4.14
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
CID 58890811
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-5-oxopentanoate
CID 10788315
benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoate
CID 67506291
benzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 143731224
benzyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 21074486
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
(4R)-4-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-phenylmethoxycarbonylamino]-5-ethoxy-5-oxopentanoic acid
CID 54301337
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57130823
methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate
CID 134837645
benzyl (4R)-5-amino-4-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
CID 22802672
4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid
CID 156817821

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?
The IUPAC name of (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid (CID 141142502) is (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid.
What is the SMILES notation for (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?
The canonical SMILES for (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H](CCC(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?
The InChIKey is BBOKQSYAYUOEGR-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H31NO8/c1-21(2,3)30-19(27)23(20(28)31-22(4,5)6)16(12-13-17(24)25)18(26)29-14-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3,(H,24,25)/t16-/m1/s1.
What are the key properties of (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?
(4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid has a molecular weight of 437.49 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 141142502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).