(2S)-2-hydroxy-3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid

C14H19NO5 — CID 107832946

IUPAC(2S)-2-hydroxy-3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid
SMILESCc1cc(C)c(OCC(=O)NC[C@H](O)C(=O)O)c(C)c1
InChIInChI=1S/C14H19NO5/c1-8-4-9(2)13(10(3)5-8)20-7-12(17)15-6-11(16)14(18)19/h4-5,11,16H,6-7H2,1-3H3,(H,15,17)(H,18,19)/t11-/m0/s1
InChIKeyNKLAQUHCYGOUPV-NSHDSACASA-N
MW281.31 g/mol
LogP0.55
Rot. Bonds6

About (2S)-2-hydroxy-3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid

(2S)-2-hydroxy-3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid (PubChem CID 107832946) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid
PubChem CID107832946
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(2S)-2-hydroxy-3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid
SMILESCc1cc(C)c(OCC(=O)NC[C@H](O)C(=O)O)c(C)c1
InChIInChI=1S/C14H19NO5/c1-8-4-9(2)13(10(3)5-8)20-7-12(17)15-6-11(16)14(18)19/h4-5,11,16H,6-7H2,1-3H3,(H,15,17)(H,18,19)/t11-/m0/s1
InChIKeyNKLAQUHCYGOUPV-NSHDSACASA-N
XLogP0.55
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-4-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]butanoic acid
CID 107831855
N-(2,3-dihydroxypropyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 66177734
N-(2-hydroxy-4-methylpentyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 103770722
N-[2-(methylamino)propyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 120828911
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-2-hydroxypropanoic acid
CID 66168097
3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid
CID 43092392
N-(2-amino-2-methylpropyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 119628968
2-hydroxy-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
CID 66167337
(2S)-2-hydroxy-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid
CID 107833784
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 19114412
2-[2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241879
N-(3-phenylpropyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 112978152

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid (CID 107832946) is (2S)-2-hydroxy-3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid is Cc1cc(C)c(OCC(=O)NC[C@H](O)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-2-hydroxy-3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid?
The InChIKey is NKLAQUHCYGOUPV-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO5/c1-8-4-9(2)13(10(3)5-8)20-7-12(17)15-6-11(16)14(18)19/h4-5,11,16H,6-7H2,1-3H3,(H,15,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid?
(2S)-2-hydroxy-3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 107832946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).