2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid;2-amino-5-oxo-5-(9H-xanthen-9-ylamino)pentanoic acid;9H-xanthen-9-ylurea

C49H46N6O10 — CID 161222484

IUPAC2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid;2-amino-5-oxo-5-(9H-xanthen-9-ylamino)pentanoic acid;9H-xanthen-9-ylurea
SMILESNC(=O)NC1c2ccccc2Oc2ccccc21.NC(CC(=O)NC1c2ccccc2Oc2ccccc21)C(=O)O.NC(CCC(=O)NC1c2ccccc2Oc2ccccc21)C(=O)O
InChIInChI=1S/C18H18N2O4.C17H16N2O4.C14H12N2O2/c19-13(18(22)23)9-10-16(21)20-17-11-5-1-3-7-14(11)24-15-8-4-2-6-12(15)17;18-12(17(21)22)9-15(20)19-16-10-5-1-3-7-13(10)23-14-8-4-2-6-11(14)16;15-14(17)16-13-9-5-1-3-7-11(9)18-12-8-4-2-6-10(12)13/h1-8,13,17H,9-10,19H2,(H,20,21)(H,22,23);1-8,12,16H,9,18H2,(H,19,20)(H,21,22);1-8,13H,(H3,15,16,17)
InChIKeyUXRVLJDXWMFDHE-UHFFFAOYSA-N
MW878.94 g/mol
LogP6.54
Rot. Bonds10

About 2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid;2-amino-5-oxo-5-(9H-xanthen-9-ylamino)pentanoic acid;9H-xanthen-9-ylurea

2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid;2-amino-5-oxo-5-(9H-xanthen-9-ylamino)pentanoic acid;9H-xanthen-9-ylurea (PubChem CID 161222484) has the molecular formula C49H46N6O10 and a molecular weight of 878.94 g/mol. Its IUPAC name is 2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid;2-amino-5-oxo-5-(9H-xanthen-9-ylamino)pentanoic acid;9H-xanthen-9-ylurea.

Molecular Properties

Compound Name2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid;2-amino-5-oxo-5-(9H-xanthen-9-ylamino)pentanoic acid;9H-xanthen-9-ylurea
PubChem CID161222484
Molecular FormulaC49H46N6O10
Molecular Weight878.94 g/mol
Exact Mass878.33
IUPAC Name2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid;2-amino-5-oxo-5-(9H-xanthen-9-ylamino)pentanoic acid;9H-xanthen-9-ylurea
SMILESNC(=O)NC1c2ccccc2Oc2ccccc21.NC(CC(=O)NC1c2ccccc2Oc2ccccc21)C(=O)O.NC(CCC(=O)NC1c2ccccc2Oc2ccccc21)C(=O)O
InChIInChI=1S/C18H18N2O4.C17H16N2O4.C14H12N2O2/c19-13(18(22)23)9-10-16(21)20-17-11-5-1-3-7-14(11)24-15-8-4-2-6-12(15)17;18-12(17(21)22)9-15(20)19-16-10-5-1-3-7-13(10)23-14-8-4-2-6-11(14)16;15-14(17)16-13-9-5-1-3-7-11(9)18-12-8-4-2-6-10(12)13/h1-8,13,17H,9-10,19H2,(H,20,21)(H,22,23);1-8,12,16H,9,18H2,(H,19,20)(H,21,22);1-8,13H,(H3,15,16,17)
InChIKeyUXRVLJDXWMFDHE-UHFFFAOYSA-N
XLogP6.54
TPSA267.65 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.94
LogP ≤ 56.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid;2-amino-5-oxo-5-(9H-xanthen-9-ylamino)pentanoic acid;9H-xanthen-9-ylurea with MolForge

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Related Compounds

(2S)-2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid
CID 138717560
3-(carbamoylamino)-3-(2-methylphenyl)-N-(9H-xanthen-9-yl)propanamide
CID 56547355
3-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)butanamide bromide
CID 24842931
(2R)-2-amino-5-oxo-5-(tritylamino)pentanoic acid
CID 7408406
3-(3-methoxyphenyl)-N-(9H-xanthen-9-yl)propanamide
CID 56547257
4-(9H-xanthen-9-ylamino)butanoic acid
CID 60782848
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(9H-xanthen-9-yl)propanamide
CID 56547191
4-amino-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)pentanamide;hydrochloride
CID 120563166
2-amino-4-oxo-4-(1-phenylethylamino)butanoic acid
CID 67359772
3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-(9H-xanthen-9-yl)propanamide
CID 56547700
2-amino-4-(methylamino)-4-oxobutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 87491412
2-methylpropyl 4-(9H-xanthen-9-ylcarbamoyl)piperidine-1-carboxylate
CID 56547669

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid;2-amino-5-oxo-5-(9H-xanthen-9-ylamino)pentanoic acid;9H-xanthen-9-ylurea?
The IUPAC name of 2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid;2-amino-5-oxo-5-(9H-xanthen-9-ylamino)pentanoic acid;9H-xanthen-9-ylurea (CID 161222484) is 2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid;2-amino-5-oxo-5-(9H-xanthen-9-ylamino)pentanoic acid;9H-xanthen-9-ylurea.
What is the SMILES notation for 2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid;2-amino-5-oxo-5-(9H-xanthen-9-ylamino)pentanoic acid;9H-xanthen-9-ylurea?
The canonical SMILES for 2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid;2-amino-5-oxo-5-(9H-xanthen-9-ylamino)pentanoic acid;9H-xanthen-9-ylurea is NC(=O)NC1c2ccccc2Oc2ccccc21.NC(CC(=O)NC1c2ccccc2Oc2ccccc21)C(=O)O.NC(CCC(=O)NC1c2ccccc2Oc2ccccc21)C(=O)O.
What is the InChIKey of 2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid;2-amino-5-oxo-5-(9H-xanthen-9-ylamino)pentanoic acid;9H-xanthen-9-ylurea?
The InChIKey is UXRVLJDXWMFDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4.C17H16N2O4.C14H12N2O2/c19-13(18(22)23)9-10-16(21)20-17-11-5-1-3-7-14(11)24-15-8-4-2-6-12(15)17;18-12(17(21)22)9-15(20)19-16-10-5-1-3-7-13(10)23-14-8-4-2-6-11(14)16;15-14(17)16-13-9-5-1-3-7-11(9)18-12-8-4-2-6-10(12)13/h1-8,13,17H,9-10,19H2,(H,20,21)(H,22,23);1-8,12,16H,9,18H2,(H,19,20)(H,21,22);1-8,13H,(H3,15,16,17).
What are the key properties of 2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid;2-amino-5-oxo-5-(9H-xanthen-9-ylamino)pentanoic acid;9H-xanthen-9-ylurea?
2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid;2-amino-5-oxo-5-(9H-xanthen-9-ylamino)pentanoic acid;9H-xanthen-9-ylurea has a molecular weight of 878.94 g/mol, XLogP of 6.54, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid;2-amino-5-oxo-5-(9H-xanthen-9-ylamino)pentanoic acid;9H-xanthen-9-ylurea is sourced from PubChem (CID 161222484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).