[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate

C21H22N2O5 — CID 8014002

IUPAC[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESCC[C@H](C)NC(=O)NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H22N2O5/c1-3-13(2)22-21(26)23-18(24)12-27-20(25)19-14-8-4-6-10-16(14)28-17-11-7-5-9-15(17)19/h4-11,13,19H,3,12H2,1-2H3,(H2,22,23,24,26)/t13-/m0/s1
InChIKeyPPBBKVXKIHNSKL-ZDUSSCGKSA-N
MW382.42 g/mol
LogP3.09
Rot. Bonds5

About [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate

[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate (PubChem CID 8014002) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate
PubChem CID8014002
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESCC[C@H](C)NC(=O)NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H22N2O5/c1-3-13(2)22-21(26)23-18(24)12-27-20(25)19-14-8-4-6-10-16(14)28-17-11-7-5-9-15(17)19/h4-11,13,19H,3,12H2,1-2H3,(H2,22,23,24,26)/t13-/m0/s1
InChIKeyPPBBKVXKIHNSKL-ZDUSSCGKSA-N
XLogP3.09
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] 9H-xanthene-9-carboxylate
CID 5023194
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 9201548
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 7716805
[2-oxo-2-(prop-2-ynylamino)ethyl] 9H-xanthene-9-carboxylate
CID 9201550
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834280
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chlorobenzoate
CID 7775896
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-bromobenzoate
CID 7775435
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806754
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 4677171
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927306
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927308
N-[[(2R)-butan-2-yl]carbamoyl]-2-(4-phenylphenoxy)acetamide
CID 7868582

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
The IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate (CID 8014002) is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate is CC[C@H](C)NC(=O)NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
The InChIKey is PPBBKVXKIHNSKL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-3-13(2)22-21(26)23-18(24)12-27-20(25)19-14-8-4-6-10-16(14)28-17-11-7-5-9-15(17)19/h4-11,13,19H,3,12H2,1-2H3,(H2,22,23,24,26)/t13-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 8014002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).