(2R)-2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6,6-dimethyl-5-oxoheptanoic acid

C18H31NO6 — CID 178096816

IUPAC(2R)-2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6,6-dimethyl-5-oxoheptanoic acid
SMILESCC(C)(C)C(=O)CC[C@@H](NC(=O)C(C)(C)CC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C18H31NO6/c1-16(2,3)12(20)9-8-11(13(21)22)19-14(23)17(4,5)10-18(6,7)15(24)25/h11H,8-10H2,1-7H3,(H,19,23)(H,21,22)(H,24,25)/t11-/m1/s1
InChIKeyJCYDFVDXCXQPJA-LLVKDONJSA-N
MW357.45 g/mol
LogP2.48
Rot. Bonds9

About (2R)-2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6,6-dimethyl-5-oxoheptanoic acid

(2R)-2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6,6-dimethyl-5-oxoheptanoic acid (PubChem CID 178096816) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is (2R)-2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6,6-dimethyl-5-oxoheptanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6,6-dimethyl-5-oxoheptanoic acid
PubChem CID178096816
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Name(2R)-2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6,6-dimethyl-5-oxoheptanoic acid
SMILESCC(C)(C)C(=O)CC[C@@H](NC(=O)C(C)(C)CC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C18H31NO6/c1-16(2,3)12(20)9-8-11(13(21)22)19-14(23)17(4,5)10-18(6,7)15(24)25/h11H,8-10H2,1-7H3,(H,19,23)(H,21,22)(H,24,25)/t11-/m1/s1
InChIKeyJCYDFVDXCXQPJA-LLVKDONJSA-N
XLogP2.48
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6,6-dimethyl-5-oxoheptanoic acid with MolForge

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Related Compounds

(2S)-6,6-dimethyl-5-oxo-2-(2,2,4,4-tetramethylpentanoylamino)octanoic acid
CID 170221439
2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6-methyl-5-oxo-6-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]octanoic acid
CID 130226217
5-amino-2-[(3-amino-2,2-dimethylpropanoyl)amino]-5-oxopentanoic acid
CID 115426530
5-[[3-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-sulfobut-3-en-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid
CID 143937212
(2S)-5-amino-2-[(2-amino-2-methylpropanoyl)amino]-5-oxopentanoic acid
CID 61267028
(2R)-2-[(3-amino-2,2-dimethylpropanoyl)amino]hexanedioic acid
CID 107835553
2,2,8,8-tetramethyl-4-(methylamino)nonane-3,7-dione
CID 167423974
2-(2,2-dimethylbutanoylamino)-4-methylsulfanylbutanoic acid
CID 62680095
(2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]hexanoic acid
CID 107146867
(2R)-3-(2,2-dimethylpropylsulfanyl)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propanoic acid
CID 146579790
(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione
CID 140940119
(2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid
CID 30053119

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6,6-dimethyl-5-oxoheptanoic acid?
The IUPAC name of (2R)-2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6,6-dimethyl-5-oxoheptanoic acid (CID 178096816) is (2R)-2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6,6-dimethyl-5-oxoheptanoic acid.
What is the SMILES notation for (2R)-2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6,6-dimethyl-5-oxoheptanoic acid?
The canonical SMILES for (2R)-2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6,6-dimethyl-5-oxoheptanoic acid is CC(C)(C)C(=O)CC[C@@H](NC(=O)C(C)(C)CC(C)(C)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6,6-dimethyl-5-oxoheptanoic acid?
The InChIKey is JCYDFVDXCXQPJA-LLVKDONJSA-N. The full InChI is InChI=1S/C18H31NO6/c1-16(2,3)12(20)9-8-11(13(21)22)19-14(23)17(4,5)10-18(6,7)15(24)25/h11H,8-10H2,1-7H3,(H,19,23)(H,21,22)(H,24,25)/t11-/m1/s1.
What are the key properties of (2R)-2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6,6-dimethyl-5-oxoheptanoic acid?
(2R)-2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6,6-dimethyl-5-oxoheptanoic acid has a molecular weight of 357.45 g/mol, XLogP of 2.48, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6,6-dimethyl-5-oxoheptanoic acid is sourced from PubChem (CID 178096816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).