(2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid

C23H37N3O4 — CID 11235484

IUPAC(2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1NC(C)C)C(=O)O
InChIInChI=1S/C23H37N3O4/c1-13(2)11-20(23(29)30)25-21(27)18-10-9-17(12-19(18)24-14(3)4)22(28)26(15(5)6)16(7)8/h9-10,12-16,20,24H,11H2,1-8H3,(H,25,27)(H,29,30)/t20-/m0/s1
InChIKeyDMEGSOYYABSRKY-FQEVSTJZSA-N
MW419.57 g/mol
LogP3.99
Rot. Bonds10

About (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid

(2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid (PubChem CID 11235484) has the molecular formula C23H37N3O4 and a molecular weight of 419.57 g/mol. Its IUPAC name is (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid
PubChem CID11235484
Molecular FormulaC23H37N3O4
Molecular Weight419.57 g/mol
Exact Mass419.28
IUPAC Name(2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1NC(C)C)C(=O)O
InChIInChI=1S/C23H37N3O4/c1-13(2)11-20(23(29)30)25-21(27)18-10-9-17(12-19(18)24-14(3)4)22(28)26(15(5)6)16(7)8/h9-10,12-16,20,24H,11H2,1-8H3,(H,25,27)(H,29,30)/t20-/m0/s1
InChIKeyDMEGSOYYABSRKY-FQEVSTJZSA-N
XLogP3.99
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid (CID 11235484) is (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1NC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid?
The InChIKey is DMEGSOYYABSRKY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H37N3O4/c1-13(2)11-20(23(29)30)25-21(27)18-10-9-17(12-19(18)24-14(3)4)22(28)26(15(5)6)16(7)8/h9-10,12-16,20,24H,11H2,1-8H3,(H,25,27)(H,29,30)/t20-/m0/s1.
What are the key properties of (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid has a molecular weight of 419.57 g/mol, XLogP of 3.99, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 11235484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).