methyl (2S)-4-[2-[2-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoate

C20H26N6O7 — CID 10623915

IUPACmethyl (2S)-4-[2-[2-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@H](CCc1nnn(CC(=O)N[C@H](C)C(=O)OC)n1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H26N6O7/c1-13(18(28)31-2)21-17(27)11-26-24-16(23-25-26)10-9-15(19(29)32-3)22-20(30)33-12-14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,21,27)(H,22,30)/t13-,15+/m1/s1
InChIKeyFRQLIEPZONKHGM-HIFRSBDPSA-N
MW462.46 g/mol
LogP-0.25
Rot. Bonds11

About methyl (2S)-4-[2-[2-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoate

methyl (2S)-4-[2-[2-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 10623915) has the molecular formula C20H26N6O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is methyl (2S)-4-[2-[2-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-[2-[2-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID10623915
Molecular FormulaC20H26N6O7
Molecular Weight462.46 g/mol
Exact Mass462.19
IUPAC Namemethyl (2S)-4-[2-[2-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@H](CCc1nnn(CC(=O)N[C@H](C)C(=O)OC)n1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H26N6O7/c1-13(18(28)31-2)21-17(27)11-26-24-16(23-25-26)10-9-15(19(29)32-3)22-20(30)33-12-14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,21,27)(H,22,30)/t13-,15+/m1/s1
InChIKeyFRQLIEPZONKHGM-HIFRSBDPSA-N
XLogP-0.25
TPSA163.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.46
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (2S)-4-[2-[2-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoate with MolForge

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Related Compounds

methyl 5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]tetrazole-2-carboxylate
CID 139752997
(2S)-4-[2-(methoxymethyl)tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 21069718
5-[5-[2-(methylamino)-2-oxoethyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614693
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
methyl (2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14777794
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 13386580
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl 2-(phenylmethoxycarbonylamino)-4-(1,2,4-triazol-1-yl)butanoate
CID 135375250

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[2-[2-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (2S)-4-[2-[2-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoate (CID 10623915) is methyl (2S)-4-[2-[2-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (2S)-4-[2-[2-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (2S)-4-[2-[2-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoate is COC(=O)[C@H](CCc1nnn(CC(=O)N[C@H](C)C(=O)OC)n1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-4-[2-[2-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is FRQLIEPZONKHGM-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H26N6O7/c1-13(18(28)31-2)21-17(27)11-26-24-16(23-25-26)10-9-15(19(29)32-3)22-20(30)33-12-14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,21,27)(H,22,30)/t13-,15+/m1/s1.
What are the key properties of methyl (2S)-4-[2-[2-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoate?
methyl (2S)-4-[2-[2-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 462.46 g/mol, XLogP of -0.25, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[2-[2-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 10623915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).