(2R,3S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-3-methylpentanoate

C21H23N2O5- — CID 7392970

IUPAC(2R,3S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)[O-]
InChIInChI=1S/C21H24N2O5/c1-4-13(2)18(21(26)27)23-20(25)16-7-5-6-8-17(16)22-19(24)14-9-11-15(28-3)12-10-14/h5-13,18H,4H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)/p-1/t13-,18+/m0/s1
InChIKeyGZVYHDKHVKVGQQ-SCLBCKFNSA-M
MW383.42 g/mol
LogP1.84
Rot. Bonds8

About (2R,3S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-3-methylpentanoate

(2R,3S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-3-methylpentanoate (PubChem CID 7392970) has the molecular formula C21H23N2O5- and a molecular weight of 383.42 g/mol. Its IUPAC name is (2R,3S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Name(2R,3S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-3-methylpentanoate
PubChem CID7392970
Molecular FormulaC21H23N2O5-
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name(2R,3S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)[O-]
InChIInChI=1S/C21H24N2O5/c1-4-13(2)18(21(26)27)23-20(25)16-7-5-6-8-17(16)22-19(24)14-9-11-15(28-3)12-10-14/h5-13,18H,4H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)/p-1/t13-,18+/m0/s1
InChIKeyGZVYHDKHVKVGQQ-SCLBCKFNSA-M
XLogP1.84
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R,3S)-1-(butylamino)-3-methyl-1-oxopentan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 29064290
N-[(2S,3S)-1-(butylamino)-3-methyl-1-oxopentan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 29064286
2-[(4-methoxybenzoyl)amino]-N-[1-[2-(4-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3123973
2-[(4-methoxybenzoyl)amino]-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 3123966
N-[(2R)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 7182295
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 33275819
2-[(4-methoxybenzoyl)amino]-N-[(2S)-1-[2-(4-methoxybenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 27442036
N-[(2R)-1-anilino-3-methyl-1-oxobutan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 1203053
(2S,3S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylpentanoate
CID 7035399
2-benzamido-N-[1-(2-benzoylhydrazinyl)-3-methyl-1-oxopentan-2-yl]benzamide
CID 3455596
N-[(2R)-1-(2-methoxyanilino)-1-oxobutan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 1112023
N-[(2R,3S)-1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxopentan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 40830906

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-3-methylpentanoate?
The IUPAC name of (2R,3S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-3-methylpentanoate (CID 7392970) is (2R,3S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-3-methylpentanoate.
What is the SMILES notation for (2R,3S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-3-methylpentanoate?
The canonical SMILES for (2R,3S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-3-methylpentanoate is CC[C@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)[O-].
What is the InChIKey of (2R,3S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-3-methylpentanoate?
The InChIKey is GZVYHDKHVKVGQQ-SCLBCKFNSA-M. The full InChI is InChI=1S/C21H24N2O5/c1-4-13(2)18(21(26)27)23-20(25)16-7-5-6-8-17(16)22-19(24)14-9-11-15(28-3)12-10-14/h5-13,18H,4H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)/p-1/t13-,18+/m0/s1.
What are the key properties of (2R,3S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-3-methylpentanoate?
(2R,3S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-3-methylpentanoate has a molecular weight of 383.42 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 7392970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).