(2S,3R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid

C14H19NO5 — CID 104964462

IUPAC(2S,3R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
SMILESCCc1cccc(OCC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1
InChIInChI=1S/C14H19NO5/c1-3-10-5-4-6-11(7-10)20-8-12(17)15-13(9(2)16)14(18)19/h4-7,9,13,16H,3,8H2,1-2H3,(H,15,17)(H,18,19)/t9-,13+/m1/s1
InChIKeyZSMSIDZPAWLFIJ-RNCFNFMXSA-N
MW281.31 g/mol
LogP0.58
Rot. Bonds7

About (2S,3R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 104964462) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2S,3R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
PubChem CID104964462
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(2S,3R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
SMILESCCc1cccc(OCC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1
InChIInChI=1S/C14H19NO5/c1-3-10-5-4-6-11(7-10)20-8-12(17)15-13(9(2)16)14(18)19/h4-7,9,13,16H,3,8H2,1-2H3,(H,15,17)(H,18,19)/t9-,13+/m1/s1
InChIKeyZSMSIDZPAWLFIJ-RNCFNFMXSA-N
XLogP0.58
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3-ethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 43238757
(2S,3R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964349
(2S)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 61138039
(2R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975786
2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 43238738
2-(3-ethylphenoxy)-N'-methylacetohydrazide
CID 116820670
(2S,3R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964843
2-(3-ethylphenoxy)-N-(1-hydroxypentan-3-yl)acetamide
CID 115767310
2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 3530351
N'-acetyl-2-(3-ethylphenoxy)acetohydrazide
CID 43011736
2-[[2-(4-ethylphenoxy)acetyl]amino]-3-methylpentanoic acid
CID 43239975
2-(3-ethylphenoxy)-N-[(1R)-1-[4-(phenylcarbamoylamino)phenyl]ethyl]acetamide
CID 51950842

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid (CID 104964462) is (2S,3R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid is CCc1cccc(OCC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1.
What is the InChIKey of (2S,3R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid?
The InChIKey is ZSMSIDZPAWLFIJ-RNCFNFMXSA-N. The full InChI is InChI=1S/C14H19NO5/c1-3-10-5-4-6-11(7-10)20-8-12(17)15-13(9(2)16)14(18)19/h4-7,9,13,16H,3,8H2,1-2H3,(H,15,17)(H,18,19)/t9-,13+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104964462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).