(2S)-2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-phenylacetic acid

C17H23NO4 — CID 166385936

IUPAC(2S)-2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-phenylacetic acid
SMILESCC(C)(C)C(=O)CCCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)13(19)10-7-11-14(20)18-15(16(21)22)12-8-5-4-6-9-12/h4-6,8-9,15H,7,10-11H2,1-3H3,(H,18,20)(H,21,22)/t15-/m0/s1
InChIKeyZNBUUNDNYLTJMV-HNNXBMFYSA-N
MW305.37 g/mol
LogP2.71
Rot. Bonds7

About (2S)-2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-phenylacetic acid

(2S)-2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-phenylacetic acid (PubChem CID 166385936) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (2S)-2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-phenylacetic acid
PubChem CID166385936
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(2S)-2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-phenylacetic acid
SMILESCC(C)(C)C(=O)CCCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)13(19)10-7-11-14(20)18-15(16(21)22)12-8-5-4-6-9-12/h4-6,8-9,15H,7,10-11H2,1-3H3,(H,18,20)(H,21,22)/t15-/m0/s1
InChIKeyZNBUUNDNYLTJMV-HNNXBMFYSA-N
XLogP2.71
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-phenylacetic acid
CID 119367976
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
2-[4-(methylamino)butanoylamino]-2-phenylacetic acid
CID 61157870
2-[(6-amino-4,4-dimethylhexanoyl)amino]-2-phenylacetic acid
CID 65292247
2-(3-aminopropanoylamino)-2-phenylacetic acid
CID 61159354
2-[[2-(tert-butylamino)acetyl]amino]-2-phenylacetic acid
CID 79256949
ethane;2-phenyl-2-(propanoylamino)acetic acid
CID 169177605
(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-2-phenylacetic acid
CID 108808775
2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid
CID 43183450
(2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid
CID 93310108
2-[(2-methoxyacetyl)amino]-2-phenylacetic acid
CID 16776085
(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-2-phenylacetic acid
CID 108808824

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-phenylacetic acid (CID 166385936) is (2S)-2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-phenylacetic acid is CC(C)(C)C(=O)CCCC(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-phenylacetic acid?
The InChIKey is ZNBUUNDNYLTJMV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)13(19)10-7-11-14(20)18-15(16(21)22)12-8-5-4-6-9-12/h4-6,8-9,15H,7,10-11H2,1-3H3,(H,18,20)(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-phenylacetic acid?
(2S)-2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-phenylacetic acid has a molecular weight of 305.37 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-phenylacetic acid is sourced from PubChem (CID 166385936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).