(R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-p-tolyl-propylamino]-propionic acid

C26H35N3O4 — CID 44460595

IUPAC(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-methylphenyl)-1-oxobutan-2-yl]amino]propanoic acid
SMILESCC1=CC=C(C=C1)CC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NC2=CC=CC=C2)N[C@H](C)C(=O)O
InChIInChI=1S/C26H35N3O4/c1-17(2)16-23(25(31)28-21-8-6-5-7-9-21)29-24(30)22(27-19(4)26(32)33)15-14-20-12-10-18(3)11-13-20/h5-13,17,19,22-23,27H,14-16H2,1-4H3,(H,28,31)(H,29,30)(H,32,33)/t19-,22+,23+/m1/s1
InChIKeyZKTSRBGPYOEYPS-OIBXWCBGSA-N
MW453.60 g/mol
LogP2.20
Rot. Bonds12

About (R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-p-tolyl-propylamino]-propionic acid

(R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-p-tolyl-propylamino]-propionic acid (PubChem CID 44460595) has the molecular formula C26H35N3O4 and a molecular weight of 453.60 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-methylphenyl)-1-oxobutan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-p-tolyl-propylamino]-propionic acid
PubChem CID44460595
Molecular FormulaC26H35N3O4
Molecular Weight453.60 g/mol
Exact Mass453.26
IUPAC Name(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-methylphenyl)-1-oxobutan-2-yl]amino]propanoic acid
SMILESCC1=CC=C(C=C1)CC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NC2=CC=CC=C2)N[C@H](C)C(=O)O
InChIInChI=1S/C26H35N3O4/c1-17(2)16-23(25(31)28-21-8-6-5-7-9-21)29-24(30)22(27-19(4)26(32)33)15-14-20-12-10-18(3)11-13-20/h5-13,17,19,22-23,27H,14-16H2,1-4H3,(H,28,31)(H,29,30)(H,32,33)/t19-,22+,23+/m1/s1
InChIKeyZKTSRBGPYOEYPS-OIBXWCBGSA-N
XLogP2.20
TPSA108.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity625

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.60
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-p-tolyl-propylamino]-propionic acid?
The IUPAC name of (R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-p-tolyl-propylamino]-propionic acid (CID 44460595) is (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-methylphenyl)-1-oxobutan-2-yl]amino]propanoic acid.
What is the SMILES notation for (R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-p-tolyl-propylamino]-propionic acid?
The canonical SMILES for (R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-p-tolyl-propylamino]-propionic acid is CC1=CC=C(C=C1)CC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NC2=CC=CC=C2)N[C@H](C)C(=O)O.
What is the InChIKey of (R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-p-tolyl-propylamino]-propionic acid?
The InChIKey is ZKTSRBGPYOEYPS-OIBXWCBGSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-17(2)16-23(25(31)28-21-8-6-5-7-9-21)29-24(30)22(27-19(4)26(32)33)15-14-20-12-10-18(3)11-13-20/h5-13,17,19,22-23,27H,14-16H2,1-4H3,(H,28,31)(H,29,30)(H,32,33)/t19-,22+,23+/m1/s1.
What are the key properties of (R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-p-tolyl-propylamino]-propionic acid?
(R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-p-tolyl-propylamino]-propionic acid has a molecular weight of 453.60 g/mol, XLogP of 2.20, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-p-tolyl-propylamino]-propionic acid is sourced from PubChem (CID 44460595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).