5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

C20H20N2O7 — CID 146629659

IUPAC5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(O)CCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O7/c23-18(24)9-7-15(22-20(26)27-11-13-4-2-1-3-5-13)19(25)21-14-6-8-16-17(10-14)29-12-28-16/h1-6,8,10,15H,7,9,11-12H2,(H,21,25)(H,22,26)(H,23,24)
InChIKeyYTZLRELMVYJHQI-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.51
Rot. Bonds8

About 5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 146629659) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID146629659
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(O)CCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O7/c23-18(24)9-7-15(22-20(26)27-11-13-4-2-1-3-5-13)19(25)21-14-6-8-16-17(10-14)29-12-28-16/h1-6,8,10,15H,7,9,11-12H2,(H,21,25)(H,22,26)(H,23,24)
InChIKeyYTZLRELMVYJHQI-UHFFFAOYSA-N
XLogP2.51
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid with MolForge

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Related Compounds

(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid
CID 146629247
benzyl N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]carbamate
CID 110370640
3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13232594
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
benzyl N-[(2S)-5-amino-1-(2,3-dihydro-1H-inden-5-ylamino)-1,5-dioxopentan-2-yl]carbamate
CID 9369262
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
benzyl N-[(2S)-5-amino-1-(3-iodoanilino)-1,5-dioxopentan-2-yl]carbamate
CID 24634676
benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 126615842
(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 53360807
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874733
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654596

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (CID 146629659) is 5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is O=C(O)CCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is YTZLRELMVYJHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7/c23-18(24)9-7-15(22-20(26)27-11-13-4-2-1-3-5-13)19(25)21-14-6-8-16-17(10-14)29-12-28-16/h1-6,8,10,15H,7,9,11-12H2,(H,21,25)(H,22,26)(H,23,24).
What are the key properties of 5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 400.39 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 146629659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).