1-O-benzyl 5-O-butan-2-yloxycarbonyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate

C25H29NO8 — CID 88562457

IUPAC1-O-benzyl 5-O-butan-2-yloxycarbonyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate
SMILESCCC(C)OC(=O)OC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H29NO8/c1-3-18(2)33-25(30)34-22(27)15-14-21(23(28)31-16-19-10-6-4-7-11-19)26-24(29)32-17-20-12-8-5-9-13-20/h4-13,18,21H,3,14-17H2,1-2H3,(H,26,29)/t18?,21-/m0/s1
InChIKeyUACUIYNOGZWHIR-ZYZRXSCRSA-N
MW471.51 g/mol
LogP4.28
Rot. Bonds11

About 1-O-benzyl 5-O-butan-2-yloxycarbonyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate

1-O-benzyl 5-O-butan-2-yloxycarbonyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate (PubChem CID 88562457) has the molecular formula C25H29NO8 and a molecular weight of 471.51 g/mol. Its IUPAC name is 1-O-benzyl 5-O-butan-2-yloxycarbonyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate.

Molecular Properties

Compound Name1-O-benzyl 5-O-butan-2-yloxycarbonyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate
PubChem CID88562457
Molecular FormulaC25H29NO8
Molecular Weight471.51 g/mol
Exact Mass471.19
IUPAC Name1-O-benzyl 5-O-butan-2-yloxycarbonyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate
SMILESCCC(C)OC(=O)OC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H29NO8/c1-3-18(2)33-25(30)34-22(27)15-14-21(23(28)31-16-19-10-6-4-7-11-19)26-24(29)32-17-20-12-8-5-9-13-20/h4-13,18,21H,3,14-17H2,1-2H3,(H,26,29)/t18?,21-/m0/s1
InChIKeyUACUIYNOGZWHIR-ZYZRXSCRSA-N
XLogP4.28
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 5-O-[2-(2-hydroxypropoxy)propyl] 2-(phenylmethoxycarbonylamino)pentanedioate
CID 143231075
benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
CID 3104557
ethyl (2S)-5-[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 59821487
(3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 54035750
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717
dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate
CID 14420383
benzyl (2S)-5-(2,2-diphenylhydrazinyl)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 126007491
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
benzyl (2S)-5-(cyclopropylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 155726369

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-butan-2-yloxycarbonyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate?
The IUPAC name of 1-O-benzyl 5-O-butan-2-yloxycarbonyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate (CID 88562457) is 1-O-benzyl 5-O-butan-2-yloxycarbonyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate.
What is the SMILES notation for 1-O-benzyl 5-O-butan-2-yloxycarbonyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate?
The canonical SMILES for 1-O-benzyl 5-O-butan-2-yloxycarbonyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate is CCC(C)OC(=O)OC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 5-O-butan-2-yloxycarbonyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate?
The InChIKey is UACUIYNOGZWHIR-ZYZRXSCRSA-N. The full InChI is InChI=1S/C25H29NO8/c1-3-18(2)33-25(30)34-22(27)15-14-21(23(28)31-16-19-10-6-4-7-11-19)26-24(29)32-17-20-12-8-5-9-13-20/h4-13,18,21H,3,14-17H2,1-2H3,(H,26,29)/t18?,21-/m0/s1.
What are the key properties of 1-O-benzyl 5-O-butan-2-yloxycarbonyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate?
1-O-benzyl 5-O-butan-2-yloxycarbonyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate has a molecular weight of 471.51 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-butan-2-yloxycarbonyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate is sourced from PubChem (CID 88562457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).