2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid

C17H21N5O7 — CID 134255531

IUPAC2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCOc1ccccc1-c1nnc([C@H](CC(N)=O)NC(=O)NC(C(=O)O)C(C)O)o1
InChIInChI=1S/C17H21N5O7/c1-8(23)13(16(25)26)20-17(27)19-10(7-12(18)24)15-22-21-14(29-15)9-5-3-4-6-11(9)28-2/h3-6,8,10,13,23H,7H2,1-2H3,(H2,18,24)(H,25,26)(H2,19,20,27)/t8?,10-,13?/m0/s1
InChIKeyINZRYXVKFNLVBZ-SLYADPJGSA-N
MW407.38 g/mol
LogP-0.21
Rot. Bonds9

About 2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid

2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 134255531) has the molecular formula C17H21N5O7 and a molecular weight of 407.38 g/mol. Its IUPAC name is 2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
PubChem CID134255531
Molecular FormulaC17H21N5O7
Molecular Weight407.38 g/mol
Exact Mass407.14
IUPAC Name2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCOc1ccccc1-c1nnc([C@H](CC(N)=O)NC(=O)NC(C(=O)O)C(C)O)o1
InChIInChI=1S/C17H21N5O7/c1-8(23)13(16(25)26)20-17(27)19-10(7-12(18)24)15-22-21-14(29-15)9-5-3-4-6-11(9)28-2/h3-6,8,10,13,23H,7H2,1-2H3,(H2,18,24)(H,25,26)(H2,19,20,27)/t8?,10-,13?/m0/s1
InChIKeyINZRYXVKFNLVBZ-SLYADPJGSA-N
XLogP-0.21
TPSA189.90 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 5-0.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-6-amino-2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]hexanoic acid
CID 122542123
N-[(1R,2R)-2-hydroxycycloheptyl]-2-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 132322680
[(2S)-1-[4-[4-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 67529839
(2S)-2-[[(1S)-3-amino-1-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 122542152
2-[[(1S)-3-amino-1-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134255559
N-[(1S)-5-amino-1-[5-[2-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]pentyl]acetamide
CID 138601510
N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110319952
2-[[5-(2,5-Difluorophenyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 145151231
{2-[5-(2-Methoxy-phenyl)-[1,3,4]oxadiazol-2-yl]-ethyl}-carbamic acid tert-butyl ester
CID 58549922
5-amino-N-[(2R)-1-[2-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 71765793
5-amino-N-[1-[2-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 118574743
5-amino-4-methylidene-N-[(2R)-1-[2-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-yl]-2-oxo-1H-pyrimidine-6-carboxamide
CID 121486000

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid (CID 134255531) is 2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid is COc1ccccc1-c1nnc([C@H](CC(N)=O)NC(=O)NC(C(=O)O)C(C)O)o1.
What is the InChIKey of 2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is INZRYXVKFNLVBZ-SLYADPJGSA-N. The full InChI is InChI=1S/C17H21N5O7/c1-8(23)13(16(25)26)20-17(27)19-10(7-12(18)24)15-22-21-14(29-15)9-5-3-4-6-11(9)28-2/h3-6,8,10,13,23H,7H2,1-2H3,(H2,18,24)(H,25,26)(H2,19,20,27)/t8?,10-,13?/m0/s1.
What are the key properties of 2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 407.38 g/mol, XLogP of -0.21, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 134255531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).