(2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid

C20H27FN2O6 — CID 176956000

IUPAC(2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CC2(F)CCOCC2)C(=O)O)cc1
InChIInChI=1S/C20H27FN2O6/c1-13(22-17(24)12-20(21)7-9-29-10-8-20)18(25)23-16(19(26)27)11-14-3-5-15(28-2)6-4-14/h3-6,13,16H,7-12H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/t13-,16-/m0/s1
InChIKeyYOARCPGAUIJMAF-BBRMVZONSA-N
MW410.44 g/mol
LogP1.22
Rot. Bonds9

About (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid

(2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 176956000) has the molecular formula C20H27FN2O6 and a molecular weight of 410.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid
PubChem CID176956000
Molecular FormulaC20H27FN2O6
Molecular Weight410.44 g/mol
Exact Mass410.19
IUPAC Name(2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CC2(F)CCOCC2)C(=O)O)cc1
InChIInChI=1S/C20H27FN2O6/c1-13(22-17(24)12-20(21)7-9-29-10-8-20)18(25)23-16(19(26)27)11-14-3-5-15(28-2)6-4-14/h3-6,13,16H,7-12H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/t13-,16-/m0/s1
InChIKeyYOARCPGAUIJMAF-BBRMVZONSA-N
XLogP1.22
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 176956010
3-[4-(methoxymethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
CID 176956106
N-[(2R)-1-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-(1-methylcyclopropyl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide
CID 122546891
3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
CID 100996436
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 139663590
(2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane
CID 160621097
(2S)-N-[(2S)-3-(4,4-difluorocyclohexyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
CID 155547121
(2S)-N-[(2S,3R)-3,4-dihydroxy-4-methyl-1-phenylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
CID 137349446
methyl (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate
CID 59254422
(2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]propanoic acid
CID 42254545
(2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid
CID 70050979
(2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid
CID 54228911

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid (CID 176956000) is (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CC2(F)CCOCC2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is YOARCPGAUIJMAF-BBRMVZONSA-N. The full InChI is InChI=1S/C20H27FN2O6/c1-13(22-17(24)12-20(21)7-9-29-10-8-20)18(25)23-16(19(26)27)11-14-3-5-15(28-2)6-4-14/h3-6,13,16H,7-12H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/t13-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid?
(2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 410.44 g/mol, XLogP of 1.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 176956000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).