(2S,3S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylpentanoic acid

C17H23NO5 — CID 119194209

IUPAC(2S,3S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)C(NC(=O)Cc1cc(C(C)=O)ccc1OC)C(=O)O
InChIInChI=1S/C17H23NO5/c1-5-10(2)16(17(21)22)18-15(20)9-13-8-12(11(3)19)6-7-14(13)23-4/h6-8,10,16H,5,9H2,1-4H3,(H,18,20)(H,21,22)/t10-,16?/m0/s1
InChIKeyFZIFDNJMGGMLKH-VQVVDHBBSA-N
MW321.37 g/mol
LogP2.06
Rot. Bonds8

About (2S,3S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylpentanoic acid (PubChem CID 119194209) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylpentanoic acid
PubChem CID119194209
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name(2S,3S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)C(NC(=O)Cc1cc(C(C)=O)ccc1OC)C(=O)O
InChIInChI=1S/C17H23NO5/c1-5-10(2)16(17(21)22)18-15(20)9-13-8-12(11(3)19)6-7-14(13)23-4/h6-8,10,16H,5,9H2,1-4H3,(H,18,20)(H,21,22)/t10-,16?/m0/s1
InChIKeyFZIFDNJMGGMLKH-VQVVDHBBSA-N
XLogP2.06
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylpentanoic acid
CID 119211962
2-(5-acetyl-2-methoxyphenyl)-N-(1-methoxypropan-2-yl)acetamide
CID 18161044
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
2-(5-acetyl-2-methoxyphenyl)-N-(1-amino-4-methylpentan-2-yl)acetamide
CID 119585445
2-(5-acetyl-2-methoxyphenyl)-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]acetamide
CID 51505135
(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid
CID 119193795
2-(5-acetyl-2-methoxyphenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 78788548
2-(5-acetyl-2-methoxyphenyl)-N-butan-2-yl-N-methylacetamide
CID 134006092
2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]butanoic acid
CID 43388197
(2S)-2-[3-(2-methoxyphenyl)propanoylamino]-3-methylpentanoic acid
CID 61172911
2-(5-acetyl-2-methoxyphenyl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120830590
2-(5-acetyl-2-methoxyphenyl)-N-(2-amino-1-cyclopropylethyl)acetamide
CID 119612751

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylpentanoic acid (CID 119194209) is (2S,3S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylpentanoic acid is CC[C@H](C)C(NC(=O)Cc1cc(C(C)=O)ccc1OC)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylpentanoic acid?
The InChIKey is FZIFDNJMGGMLKH-VQVVDHBBSA-N. The full InChI is InChI=1S/C17H23NO5/c1-5-10(2)16(17(21)22)18-15(20)9-13-8-12(11(3)19)6-7-14(13)23-4/h6-8,10,16H,5,9H2,1-4H3,(H,18,20)(H,21,22)/t10-,16?/m0/s1.
What are the key properties of (2S,3S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylpentanoic acid has a molecular weight of 321.37 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 119194209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).