[(2S)-4-(4-chloroanilino)-4-oxobutan-2-yl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium

C15H23ClN3O2+ — CID 9453401

IUPAC[(2S)-4-(4-chloroanilino)-4-oxobutan-2-yl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium
SMILESCCNC(=O)[C@H](C)[NH2+][C@@H](C)CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClN3O2/c1-4-17-15(21)11(3)18-10(2)9-14(20)19-13-7-5-12(16)6-8-13/h5-8,10-11,18H,4,9H2,1-3H3,(H,17,21)(H,19,20)/p+1/t10-,11-/m0/s1
InChIKeyCFYIORFWSJOTBA-QWRGUYRKSA-O
MW312.82 g/mol
LogP1.15
Rot. Bonds7

About [(2S)-4-(4-chloroanilino)-4-oxobutan-2-yl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium

[(2S)-4-(4-chloroanilino)-4-oxobutan-2-yl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium (PubChem CID 9453401) has the molecular formula C15H23ClN3O2+ and a molecular weight of 312.82 g/mol. Its IUPAC name is [(2S)-4-(4-chloroanilino)-4-oxobutan-2-yl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-4-(4-chloroanilino)-4-oxobutan-2-yl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium
PubChem CID9453401
Molecular FormulaC15H23ClN3O2+
Molecular Weight312.82 g/mol
Exact Mass312.15
IUPAC Name[(2S)-4-(4-chloroanilino)-4-oxobutan-2-yl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium
SMILESCCNC(=O)[C@H](C)[NH2+][C@@H](C)CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClN3O2/c1-4-17-15(21)11(3)18-10(2)9-14(20)19-13-7-5-12(16)6-8-13/h5-8,10-11,18H,4,9H2,1-3H3,(H,17,21)(H,19,20)/p+1/t10-,11-/m0/s1
InChIKeyCFYIORFWSJOTBA-QWRGUYRKSA-O
XLogP1.15
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(2S)-4-(4-chloroanilino)-4-oxobutan-2-yl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium with MolForge

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Related Compounds

2-[[2-(4-chloroanilino)-2-oxoethyl]amino]-N-ethylpropanamide
CID 60696183
3-chloro-N-(4-chlorophenyl)butanamide
CID 10681053
N-(4-chlorophenyl)-3-(dimethylamino)butanamide
CID 123590846
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 8603313
N-(4-chlorophenyl)-2-iodopropanamide
CID 102547197
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9451661
2-(butan-2-ylamino)-N-(4-chlorophenyl)acetamide
CID 43179385
4-amino-N-(4-chlorophenyl)-2-methyl-4-sulfanylidenebutanamide
CID 82120627
(2S)-4-(4-chloroanilino)-4-oxo-2-[[(1R)-1-phenylethyl]amino]butanoic acid
CID 7590961
N,N'-bis(4-chlorophenyl)-3-oxopentanediamide
CID 12654887
(2R)-4-(4-chloroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 93036339
[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium
CID 8791503

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(4-chloroanilino)-4-oxobutan-2-yl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(2S)-4-(4-chloroanilino)-4-oxobutan-2-yl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium (CID 9453401) is [(2S)-4-(4-chloroanilino)-4-oxobutan-2-yl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(2S)-4-(4-chloroanilino)-4-oxobutan-2-yl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(2S)-4-(4-chloroanilino)-4-oxobutan-2-yl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium is CCNC(=O)[C@H](C)[NH2+][C@@H](C)CC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [(2S)-4-(4-chloroanilino)-4-oxobutan-2-yl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium?
The InChIKey is CFYIORFWSJOTBA-QWRGUYRKSA-O. The full InChI is InChI=1S/C15H22ClN3O2/c1-4-17-15(21)11(3)18-10(2)9-14(20)19-13-7-5-12(16)6-8-13/h5-8,10-11,18H,4,9H2,1-3H3,(H,17,21)(H,19,20)/p+1/t10-,11-/m0/s1.
What are the key properties of [(2S)-4-(4-chloroanilino)-4-oxobutan-2-yl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium?
[(2S)-4-(4-chloroanilino)-4-oxobutan-2-yl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium has a molecular weight of 312.82 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(4-chloroanilino)-4-oxobutan-2-yl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9453401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).