(3S)-3-[3-[(2R,5S)-5-methyloxolan-2-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid

C18H25NO4 — CID 125136898

IUPAC(3S)-3-[3-[(2R,5S)-5-methyloxolan-2-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)CC[C@H]1CC[C@H](C)O1
InChIInChI=1S/C18H25NO4/c1-12-5-3-4-6-15(12)16(11-18(21)22)19-17(20)10-9-14-8-7-13(2)23-14/h3-6,13-14,16H,7-11H2,1-2H3,(H,19,20)(H,21,22)/t13-,14+,16-/m0/s1
InChIKeyNVPSYQXSTWSYPQ-LZWOXQAQSA-N
MW319.40 g/mol
LogP2.97
Rot. Bonds7

About (3S)-3-[3-[(2R,5S)-5-methyloxolan-2-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[3-[(2R,5S)-5-methyloxolan-2-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid (PubChem CID 125136898) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (3S)-3-[3-[(2R,5S)-5-methyloxolan-2-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[(2R,5S)-5-methyloxolan-2-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid
PubChem CID125136898
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(3S)-3-[3-[(2R,5S)-5-methyloxolan-2-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)CC[C@H]1CC[C@H](C)O1
InChIInChI=1S/C18H25NO4/c1-12-5-3-4-6-15(12)16(11-18(21)22)19-17(20)10-9-14-8-7-13(2)23-14/h3-6,13-14,16H,7-11H2,1-2H3,(H,19,20)(H,21,22)/t13-,14+,16-/m0/s1
InChIKeyNVPSYQXSTWSYPQ-LZWOXQAQSA-N
XLogP2.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-thiophen-2-ylpropanoic acid
CID 125150545
(3R)-3-(2-methylphenyl)-3-[3-[(2S)-oxan-2-yl]propanoylamino]propanoic acid
CID 124693717
(2S,3R)-2-methyl-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-phenylpropanoic acid
CID 125150461
(3S)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3-(2-methylphenyl)propanoic acid
CID 129415150
(3S)-3-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 98271190
3-[[2-(1,4-dithian-2-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid
CID 120532107
3-(methylamino)-3-(2-methylphenyl)propanoic acid
CID 65236485
3-(2-ethylbutanoylamino)-3-(2-methylphenyl)propanoic acid
CID 120606642
(3R)-3-[[2-(4-cyclopropyltriazol-1-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid
CID 124693975
(2S)-2-[3-(5-methyloxolan-2-yl)propanoylamino]hexanoic acid
CID 120614512
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 124695587
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(5-methyloxolan-2-yl)propanamide
CID 111696515

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[(2R,5S)-5-methyloxolan-2-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[3-[(2R,5S)-5-methyloxolan-2-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid (CID 125136898) is (3S)-3-[3-[(2R,5S)-5-methyloxolan-2-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[3-[(2R,5S)-5-methyloxolan-2-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[3-[(2R,5S)-5-methyloxolan-2-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1[C@H](CC(=O)O)NC(=O)CC[C@H]1CC[C@H](C)O1.
What is the InChIKey of (3S)-3-[3-[(2R,5S)-5-methyloxolan-2-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is NVPSYQXSTWSYPQ-LZWOXQAQSA-N. The full InChI is InChI=1S/C18H25NO4/c1-12-5-3-4-6-15(12)16(11-18(21)22)19-17(20)10-9-14-8-7-13(2)23-14/h3-6,13-14,16H,7-11H2,1-2H3,(H,19,20)(H,21,22)/t13-,14+,16-/m0/s1.
What are the key properties of (3S)-3-[3-[(2R,5S)-5-methyloxolan-2-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[3-[(2R,5S)-5-methyloxolan-2-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 319.40 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[(2R,5S)-5-methyloxolan-2-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 125136898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).