(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid

C14H17NO6 — CID 107820137

IUPAC(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)Cc1cccc(O)c1)C(=O)O
InChIInChI=1S/C14H17NO6/c1-21-13(18)6-5-11(14(19)20)15-12(17)8-9-3-2-4-10(16)7-9/h2-4,7,11,16H,5-6,8H2,1H3,(H,15,17)(H,19,20)/t11-/m0/s1
InChIKeyLZQPEXOFMSCYCG-NSHDSACASA-N
MW295.29 g/mol
LogP0.46
Rot. Bonds7

About (2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid

(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107820137) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is (2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
PubChem CID107820137
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)Cc1cccc(O)c1)C(=O)O
InChIInChI=1S/C14H17NO6/c1-21-13(18)6-5-11(14(19)20)15-12(17)8-9-3-2-4-10(16)7-9/h2-4,7,11,16H,5-6,8H2,1H3,(H,15,17)(H,19,20)/t11-/m0/s1
InChIKeyLZQPEXOFMSCYCG-NSHDSACASA-N
XLogP0.46
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(3-bromophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107820705
(2R)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107820559
(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107820376
(2R)-3-hydroxy-2-[[2-(3-hydroxyphenyl)acetyl]amino]propanoic acid
CID 80749726
5-methoxy-5-oxo-2-[(2-phenoxyacetyl)amino]pentanoic acid
CID 82780603
(2R)-2-[3-(3-hydroxyphenyl)propanoylamino]pentanedioic acid
CID 25138178
3-(3-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid
CID 112758397
2-[[2-(3-chlorophenyl)acetyl]amino]-4-methoxybutanoic acid
CID 62503567
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820519
(2S)-4-methoxy-2-[[2-(3-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 63306930
2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 106500403
5-methoxy-2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]-5-oxopentanoic acid
CID 107147311

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid (CID 107820137) is (2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@H](NC(=O)Cc1cccc(O)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is LZQPEXOFMSCYCG-NSHDSACASA-N. The full InChI is InChI=1S/C14H17NO6/c1-21-13(18)6-5-11(14(19)20)15-12(17)8-9-3-2-4-10(16)7-9/h2-4,7,11,16H,5-6,8H2,1H3,(H,15,17)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid?
(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 295.29 g/mol, XLogP of 0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107820137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).