benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate

C30H32N2O8 — CID 11071675

IUPACbenzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
SMILESO=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)N[C@@H](CO)C(=O)OCc1ccccc1
InChIInChI=1S/C30H32N2O8/c33-18-26(29(36)39-20-23-12-6-2-7-13-23)31-27(34)17-16-25(28(35)38-19-22-10-4-1-5-11-22)32-30(37)40-21-24-14-8-3-9-15-24/h1-15,25-26,33H,16-21H2,(H,31,34)(H,32,37)/t25-,26-/m0/s1
InChIKeyXEGOVYHLBFLTKK-UIOOFZCWSA-N
MW548.59 g/mol
LogP3.03
Rot. Bonds14

About benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate

benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 11071675) has the molecular formula C30H32N2O8 and a molecular weight of 548.59 g/mol. Its IUPAC name is benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID11071675
Molecular FormulaC30H32N2O8
Molecular Weight548.59 g/mol
Exact Mass548.22
IUPAC Namebenzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
SMILESO=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)N[C@@H](CO)C(=O)OCc1ccccc1
InChIInChI=1S/C30H32N2O8/c33-18-26(29(36)39-20-23-12-6-2-7-13-23)31-27(34)17-16-25(28(35)38-19-22-10-4-1-5-11-22)32-30(37)40-21-24-14-8-3-9-15-24/h1-15,25-26,33H,16-21H2,(H,31,34)(H,32,37)/t25-,26-/m0/s1
InChIKeyXEGOVYHLBFLTKK-UIOOFZCWSA-N
XLogP3.03
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-5-[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 59821487
3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 135285136
benzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate
CID 130398412
benzyl (2S)-5-(2,2-diphenylhydrazinyl)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 126007491
benzyl (2S)-5-(cyclopropylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 155726369
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate
CID 174458411
benzyl 3-hydroxy-2-(3-hydroxybutanoylamino)propanoate
CID 143560110
benzyl 4-[[(4S)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate
CID 139643103
dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
CID 3104557
benzyl (2S)-5-(iodoamino)-5-oxo-2-(3-phenylpropanoylamino)pentanoate
CID 139397639
dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate (CID 11071675) is benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate is O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)N[C@@H](CO)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is XEGOVYHLBFLTKK-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H32N2O8/c33-18-26(29(36)39-20-23-12-6-2-7-13-23)31-27(34)17-16-25(28(35)38-19-22-10-4-1-5-11-22)32-30(37)40-21-24-14-8-3-9-15-24/h1-15,25-26,33H,16-21H2,(H,31,34)(H,32,37)/t25-,26-/m0/s1.
What are the key properties of benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 548.59 g/mol, XLogP of 3.03, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 11071675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).