4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid

C21H29NO7 — CID 10884038

IUPAC4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(C(=O)O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO7/c1-20(2,3)28-16(23)12-11-15(19(27)29-21(4,5)6)22-17(24)13-7-9-14(10-8-13)18(25)26/h7-10,15H,11-12H2,1-6H3,(H,22,24)(H,25,26)/t15-/m0/s1
InChIKeyZEHXCKZSCZNXKK-HNNXBMFYSA-N
MW407.46 g/mol
LogP2.95
Rot. Bonds7

About 4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid

4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid (PubChem CID 10884038) has the molecular formula C21H29NO7 and a molecular weight of 407.46 g/mol. Its IUPAC name is 4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
PubChem CID10884038
Molecular FormulaC21H29NO7
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Name4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(C(=O)O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO7/c1-20(2,3)28-16(23)12-11-15(19(27)29-21(4,5)6)22-17(24)13-7-9-14(10-8-13)18(25)26/h7-10,15H,11-12H2,1-6H3,(H,22,24)(H,25,26)/t15-/m0/s1
InChIKeyZEHXCKZSCZNXKK-HNNXBMFYSA-N
XLogP2.95
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate
CID 67876922
ditert-butyl (2S)-2-[(6-phenylpyridine-3-carbonyl)amino]pentanedioate
CID 174543173
ditert-butyl (2S)-2-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanedioate
CID 174543150
ditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate
CID 88510150
ditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate
CID 67676269
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate
CID 10564781
ditert-butyl (2S)-2-[[4-[3-(2,3-dihydroxypropylsulfanyl)propanoylamino]benzoyl]amino]pentanedioate
CID 10602544
(4R)-4-[[(2R)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 164851528
ditert-butyl (2S)-2-[4-(trifluoromethyl)anilino]pentanedioate
CID 177395978
tert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate
CID 67333000
ditert-butyl (2S)-2-[[(2S)-2-[[4-[4-[bis(2-iodoethyl)amino]phenyl]benzoyl]amino]propanoyl]amino]pentanedioate
CID 67676261

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid (CID 10884038) is 4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid is CC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(C(=O)O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of 4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid?
The InChIKey is ZEHXCKZSCZNXKK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29NO7/c1-20(2,3)28-16(23)12-11-15(19(27)29-21(4,5)6)22-17(24)13-7-9-14(10-8-13)18(25)26/h7-10,15H,11-12H2,1-6H3,(H,22,24)(H,25,26)/t15-/m0/s1.
What are the key properties of 4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid?
4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid has a molecular weight of 407.46 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 10884038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).