(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(3,4-dimethylphenyl)-1-oxobutan-2-yl]amino]propanoic acid

C27H37N3O4 — CID 15435267

IUPAC(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(3,4-dimethylphenyl)-1-oxobutan-2-yl]amino]propanoic acid
SMILESCc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1C
InChIInChI=1S/C27H37N3O4/c1-17(2)15-24(26(32)29-22-9-7-6-8-10-22)30-25(31)23(28-20(5)27(33)34)14-13-21-12-11-18(3)19(4)16-21/h6-12,16-17,20,23-24,28H,13-15H2,1-5H3,(H,29,32)(H,30,31)(H,33,34)/t20-,23+,24+/m1/s1
InChIKeyKCVCZNALVNWOCE-QDSKXPNFSA-N
MW467.61 g/mol
LogP3.84
Rot. Bonds12

About (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(3,4-dimethylphenyl)-1-oxobutan-2-yl]amino]propanoic acid

(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(3,4-dimethylphenyl)-1-oxobutan-2-yl]amino]propanoic acid (PubChem CID 15435267) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(3,4-dimethylphenyl)-1-oxobutan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(3,4-dimethylphenyl)-1-oxobutan-2-yl]amino]propanoic acid
PubChem CID15435267
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(3,4-dimethylphenyl)-1-oxobutan-2-yl]amino]propanoic acid
SMILESCc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1C
InChIInChI=1S/C27H37N3O4/c1-17(2)15-24(26(32)29-22-9-7-6-8-10-22)30-25(31)23(28-20(5)27(33)34)14-13-21-12-11-18(3)19(4)16-21/h6-12,16-17,20,23-24,28H,13-15H2,1-5H3,(H,29,32)(H,30,31)(H,33,34)/t20-,23+,24+/m1/s1
InChIKeyKCVCZNALVNWOCE-QDSKXPNFSA-N
XLogP3.84
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(3,4-dimethylphenyl)-1-oxobutan-2-yl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(3,4-dimethylphenyl)-1-oxobutan-2-yl]amino]propanoic acid (CID 15435267) is (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(3,4-dimethylphenyl)-1-oxobutan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(3,4-dimethylphenyl)-1-oxobutan-2-yl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(3,4-dimethylphenyl)-1-oxobutan-2-yl]amino]propanoic acid is Cc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1C.
What is the InChIKey of (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(3,4-dimethylphenyl)-1-oxobutan-2-yl]amino]propanoic acid?
The InChIKey is KCVCZNALVNWOCE-QDSKXPNFSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-17(2)15-24(26(32)29-22-9-7-6-8-10-22)30-25(31)23(28-20(5)27(33)34)14-13-21-12-11-18(3)19(4)16-21/h6-12,16-17,20,23-24,28H,13-15H2,1-5H3,(H,29,32)(H,30,31)(H,33,34)/t20-,23+,24+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(3,4-dimethylphenyl)-1-oxobutan-2-yl]amino]propanoic acid?
(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(3,4-dimethylphenyl)-1-oxobutan-2-yl]amino]propanoic acid has a molecular weight of 467.61 g/mol, XLogP of 3.84, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(3,4-dimethylphenyl)-1-oxobutan-2-yl]amino]propanoic acid is sourced from PubChem (CID 15435267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).