methyl 5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]tetrazole-2-carboxylate

C16H19N5O6 — CID 139752997

IUPACmethyl 5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]tetrazole-2-carboxylate
SMILESCOC(=O)[C@H](CCc1nnn(C(=O)OC)n1)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H19N5O6/c1-25-14(22)12(8-9-13-18-20-21(19-13)16(24)26-2)17-15(23)27-10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,17,23)/t12-/m0/s1
InChIKeyYMQHAPCJYOEBDD-LBPRGKRZSA-N
MW377.36 g/mol
LogP0.69
Rot. Bonds7

About methyl 5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]tetrazole-2-carboxylate

methyl 5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]tetrazole-2-carboxylate (PubChem CID 139752997) has the molecular formula C16H19N5O6 and a molecular weight of 377.36 g/mol. Its IUPAC name is methyl 5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]tetrazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]tetrazole-2-carboxylate
PubChem CID139752997
Molecular FormulaC16H19N5O6
Molecular Weight377.36 g/mol
Exact Mass377.13
IUPAC Namemethyl 5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]tetrazole-2-carboxylate
SMILESCOC(=O)[C@H](CCc1nnn(C(=O)OC)n1)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H19N5O6/c1-25-14(22)12(8-9-13-18-20-21(19-13)16(24)26-2)17-15(23)27-10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,17,23)/t12-/m0/s1
InChIKeyYMQHAPCJYOEBDD-LBPRGKRZSA-N
XLogP0.69
TPSA134.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-4-[2-[2-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoate
CID 10623915
(2S)-4-[2-(methoxymethyl)tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 21069718
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl 2-(phenylmethoxycarbonylamino)-4-(1,2,4-triazol-1-yl)butanoate
CID 135375250
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate
CID 14112976
methyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate
CID 13247012
methyl 5-hydroxy-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 166446758

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]tetrazole-2-carboxylate?
The IUPAC name of methyl 5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]tetrazole-2-carboxylate (CID 139752997) is methyl 5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]tetrazole-2-carboxylate.
What is the SMILES notation for methyl 5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]tetrazole-2-carboxylate?
The canonical SMILES for methyl 5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]tetrazole-2-carboxylate is COC(=O)[C@H](CCc1nnn(C(=O)OC)n1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]tetrazole-2-carboxylate?
The InChIKey is YMQHAPCJYOEBDD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N5O6/c1-25-14(22)12(8-9-13-18-20-21(19-13)16(24)26-2)17-15(23)27-10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,17,23)/t12-/m0/s1.
What are the key properties of methyl 5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]tetrazole-2-carboxylate?
methyl 5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]tetrazole-2-carboxylate has a molecular weight of 377.36 g/mol, XLogP of 0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]tetrazole-2-carboxylate is sourced from PubChem (CID 139752997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).