[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate

C23H25NO4 — CID 8744847

IUPAC[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)C1=Cc2ccccc2OC1
InChIInChI=1S/C23H25NO4/c1-4-15(2)19-10-6-7-11-20(19)24-22(25)16(3)28-23(26)18-13-17-9-5-8-12-21(17)27-14-18/h5-13,15-16H,4,14H2,1-3H3,(H,24,25)/t15-,16-/m0/s1
InChIKeyGFTNIGQHAGECJZ-HOTGVXAUSA-N
MW379.46 g/mol
LogP4.55
Rot. Bonds6

About [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate (PubChem CID 8744847) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
PubChem CID8744847
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)C1=Cc2ccccc2OC1
InChIInChI=1S/C23H25NO4/c1-4-15(2)19-10-6-7-11-20(19)24-22(25)16(3)28-23(26)18-13-17-9-5-8-12-21(17)27-14-18/h5-13,15-16H,4,14H2,1-3H3,(H,24,25)/t15-,16-/m0/s1
InChIKeyGFTNIGQHAGECJZ-HOTGVXAUSA-N
XLogP4.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate with MolForge

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Related Compounds

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8742525
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8745614
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2H-chromene-3-carboxylate
CID 8744452
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417250
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8745271
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7477826
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2H-chromene-3-carboxylate
CID 7441797
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8743997
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8744007
[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 2H-chromene-3-carboxylate
CID 8748933
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7209466
[(2S)-1-amino-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8745641

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate?
The IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate (CID 8744847) is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate.
What is the SMILES notation for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate?
The canonical SMILES for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate is CC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)C1=Cc2ccccc2OC1.
What is the InChIKey of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate?
The InChIKey is GFTNIGQHAGECJZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H25NO4/c1-4-15(2)19-10-6-7-11-20(19)24-22(25)16(3)28-23(26)18-13-17-9-5-8-12-21(17)27-14-18/h5-13,15-16H,4,14H2,1-3H3,(H,24,25)/t15-,16-/m0/s1.
What are the key properties of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate?
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate is sourced from PubChem (CID 8744847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).