4-[[carboxy(phenyl)methyl]amino]-2,3-dimethyl-4-oxobutanoic acid

C14H17NO5 — CID 103498245

IUPAC4-[[carboxy(phenyl)methyl]amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C14H17NO5/c1-8(9(2)13(17)18)12(16)15-11(14(19)20)10-6-4-3-5-7-10/h3-9,11H,1-2H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeySKHLDRSQZWMSRJ-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.29
Rot. Bonds6

About 4-[[carboxy(phenyl)methyl]amino]-2,3-dimethyl-4-oxobutanoic acid

4-[[carboxy(phenyl)methyl]amino]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103498245) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 4-[[carboxy(phenyl)methyl]amino]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[carboxy(phenyl)methyl]amino]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103498245
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name4-[[carboxy(phenyl)methyl]amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C14H17NO5/c1-8(9(2)13(17)18)12(16)15-11(14(19)20)10-6-4-3-5-7-10/h3-9,11H,1-2H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeySKHLDRSQZWMSRJ-UHFFFAOYSA-N
XLogP1.29
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2-aminopropanoylamino)-2-phenylacetic acid
CID 103871003
2-[[(2S)-2-(deuterioamino)propanoyl]amino]-2-phenylacetic acid
CID 142690110
(2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid
CID 103871039
(2R)-2-(2-methylpentanoylamino)-2-phenylacetic acid
CID 61144889
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-phenylacetic acid
CID 65227274
(2S)-2-[2-(methanesulfonamido)propanoylamino]-2-phenylacetic acid
CID 119372607
(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetic acid
CID 104897066
(2R)-2-(dimethylcarbamoylamino)-2-phenylacetic acid
CID 59166508
ethane;2-phenyl-2-(propanoylamino)acetic acid
CID 169177605
2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]-2-phenylacetic acid
CID 62109514
(3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 139799489
(2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 113342407

Frequently Asked Questions

What is the IUPAC name of 4-[[carboxy(phenyl)methyl]amino]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[carboxy(phenyl)methyl]amino]-2,3-dimethyl-4-oxobutanoic acid (CID 103498245) is 4-[[carboxy(phenyl)methyl]amino]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[carboxy(phenyl)methyl]amino]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[carboxy(phenyl)methyl]amino]-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)NC(C(=O)O)c1ccccc1.
What is the InChIKey of 4-[[carboxy(phenyl)methyl]amino]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is SKHLDRSQZWMSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-8(9(2)13(17)18)12(16)15-11(14(19)20)10-6-4-3-5-7-10/h3-9,11H,1-2H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 4-[[carboxy(phenyl)methyl]amino]-2,3-dimethyl-4-oxobutanoic acid?
4-[[carboxy(phenyl)methyl]amino]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[carboxy(phenyl)methyl]amino]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103498245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).