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

C23H36N2O5 — CID 11750522

IUPAC(2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1OC(C)C)C(=O)O
InChIInChI=1S/C23H36N2O5/c1-13(2)11-19(23(28)29)24-21(26)18-10-9-17(12-20(18)30-16(7)8)22(27)25(14(3)4)15(5)6/h9-10,12-16,19H,11H2,1-8H3,(H,24,26)(H,28,29)/t19-/m0/s1
InChIKeyBBCYFIOJHQSCHP-IBGZPJMESA-N
MW420.55 g/mol
LogP3.96
Rot. Bonds10

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

(2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoic acid (PubChem CID 11750522) has the molecular formula C23H36N2O5 and a molecular weight of 420.55 g/mol. Its IUPAC name is (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoic acid
PubChem CID11750522
Molecular FormulaC23H36N2O5
Molecular Weight420.55 g/mol
Exact Mass420.26
IUPAC Name(2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1OC(C)C)C(=O)O
InChIInChI=1S/C23H36N2O5/c1-13(2)11-19(23(28)29)24-21(26)18-10-9-17(12-20(18)30-16(7)8)22(27)25(14(3)4)15(5)6/h9-10,12-16,19H,11H2,1-8H3,(H,24,26)(H,28,29)/t19-/m0/s1
InChIKeyBBCYFIOJHQSCHP-IBGZPJMESA-N
XLogP3.96
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

Flecainide Acetate
CID 41022
Mersalyl Acid
CID 12358988
(2-Ethoxy-benzoylamino)-acetic acid
CID 748023
2-[(2-Methoxyphenyl)formamido]acetic acid
CID 791250
(S)-2-(4-Diisopropylcarbamoyl-2-isopropoxy-benzoylamino)-4-methyl-pentanoic acid methyl ester
CID 11316476
(2~{S})-3-methyl-2-[(4-octoxyphenyl)carbonylamino]butanoic acid
CID 90896292
(2~{S})-2-[(4-hexoxyphenyl)carbonylamino]-3-methyl-butanoic acid
CID 134179072
N-[(2s,4s,5s,7r)-4-Amino-8-(Butylamino)-5-Hydroxy-7-Methyl-2-(1-Methylethyl)-8-Oxooctyl]-2-(3-Methoxypropoxy)benzamide
CID 9805752
N-(4-amino-8-(butylamino)-5-hydroxy-2-isopropyl-7-methyl-8-oxooctyl)-3-(3-methoxypropoxy)benzamide
CID 19039521
[3-[[2-(Carboxymethoxy)benzoyl]amino]-2-methoxypropyl]mercury;hydrate
CID 443130
Terephthalamide scaffold, 26
CID 11774143
N-[(2r,4s,5s,7r)-4-Amino-8-(Butylamino)-5-Hydroxy-2,7-Dimethyl-8-Oxooctyl]-2-(3-Methoxypropoxy)benzamide
CID 10004699

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoic acid (CID 11750522) is (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1OC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoic acid?
The InChIKey is BBCYFIOJHQSCHP-IBGZPJMESA-N. The full InChI is InChI=1S/C23H36N2O5/c1-13(2)11-19(23(28)29)24-21(26)18-10-9-17(12-20(18)30-16(7)8)22(27)25(14(3)4)15(5)6/h9-10,12-16,19H,11H2,1-8H3,(H,24,26)(H,28,29)/t19-/m0/s1.
What are the key properties of (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoic acid has a molecular weight of 420.55 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 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-yloxybenzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 11750522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).