(3S)-3-(2,1,3-benzoxadiazol-5-ylcarbamoylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

C21H21N5O7 — CID 14458057

IUPAC(3S)-3-(2,1,3-benzoxadiazol-5-ylcarbamoylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)Nc1ccc2nonc2c1
InChIInChI=1S/C21H21N5O7/c1-32-20(30)17(9-12-5-3-2-4-6-12)23-19(29)16(11-18(27)28)24-21(31)22-13-7-8-14-15(10-13)26-33-25-14/h2-8,10,16-17H,9,11H2,1H3,(H,23,29)(H,27,28)(H2,22,24,31)/t16-,17-/m0/s1
InChIKeyFCHRNXOVYXETKX-IRXDYDNUSA-N
MW455.43 g/mol
LogP1.09
Rot. Bonds9

About (3S)-3-(2,1,3-benzoxadiazol-5-ylcarbamoylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-(2,1,3-benzoxadiazol-5-ylcarbamoylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 14458057) has the molecular formula C21H21N5O7 and a molecular weight of 455.43 g/mol. Its IUPAC name is (3S)-3-(2,1,3-benzoxadiazol-5-ylcarbamoylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-(2,1,3-benzoxadiazol-5-ylcarbamoylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID14458057
Molecular FormulaC21H21N5O7
Molecular Weight455.43 g/mol
Exact Mass455.14
IUPAC Name(3S)-3-(2,1,3-benzoxadiazol-5-ylcarbamoylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)Nc1ccc2nonc2c1
InChIInChI=1S/C21H21N5O7/c1-32-20(30)17(9-12-5-3-2-4-6-12)23-19(29)16(11-18(27)28)24-21(31)22-13-7-8-14-15(10-13)26-33-25-14/h2-8,10,16-17H,9,11H2,1H3,(H,23,29)(H,27,28)(H2,22,24,31)/t16-,17-/m0/s1
InChIKeyFCHRNXOVYXETKX-IRXDYDNUSA-N
XLogP1.09
TPSA172.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,1,3-benzoxadiazol-5-ylcarbamoylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-(2,1,3-benzoxadiazol-5-ylcarbamoylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 14458057) is (3S)-3-(2,1,3-benzoxadiazol-5-ylcarbamoylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-(2,1,3-benzoxadiazol-5-ylcarbamoylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-(2,1,3-benzoxadiazol-5-ylcarbamoylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)Nc1ccc2nonc2c1.
What is the InChIKey of (3S)-3-(2,1,3-benzoxadiazol-5-ylcarbamoylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is FCHRNXOVYXETKX-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H21N5O7/c1-32-20(30)17(9-12-5-3-2-4-6-12)23-19(29)16(11-18(27)28)24-21(31)22-13-7-8-14-15(10-13)26-33-25-14/h2-8,10,16-17H,9,11H2,1H3,(H,23,29)(H,27,28)(H2,22,24,31)/t16-,17-/m0/s1.
What are the key properties of (3S)-3-(2,1,3-benzoxadiazol-5-ylcarbamoylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-(2,1,3-benzoxadiazol-5-ylcarbamoylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 455.43 g/mol, XLogP of 1.09, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,1,3-benzoxadiazol-5-ylcarbamoylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 14458057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).