(2S)-2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]pentanedioic acid

C18H16F3NO6 — CID 3013003

IUPAC(2S)-2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]pentanedioic acid
SMILESCOc1ccc2c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cccc2c1C(F)(F)F
InChIInChI=1S/C18H16F3NO6/c1-28-13-7-5-9-10(15(13)18(19,20)21)3-2-4-11(9)16(25)22-12(17(26)27)6-8-14(23)24/h2-5,7,12H,6,8H2,1H3,(H,22,25)(H,23,24)(H,26,27)/t12-/m0/s1
InChIKeyYFPLXDGMOLVJNL-LBPRGKRZSA-N
MW399.32 g/mol
LogP2.91
Rot. Bonds7

About (2S)-2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]pentanedioic acid

(2S)-2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]pentanedioic acid (PubChem CID 3013003) has the molecular formula C18H16F3NO6 and a molecular weight of 399.32 g/mol. Its IUPAC name is (2S)-2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]pentanedioic acid
PubChem CID3013003
Molecular FormulaC18H16F3NO6
Molecular Weight399.32 g/mol
Exact Mass399.09
IUPAC Name(2S)-2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]pentanedioic acid
SMILESCOc1ccc2c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cccc2c1C(F)(F)F
InChIInChI=1S/C18H16F3NO6/c1-28-13-7-5-9-10(15(13)18(19,20)21)3-2-4-11(9)16(25)22-12(17(26)27)6-8-14(23)24/h2-5,7,12H,6,8H2,1H3,(H,22,25)(H,23,24)(H,26,27)/t12-/m0/s1
InChIKeyYFPLXDGMOLVJNL-LBPRGKRZSA-N
XLogP2.91
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]pentanedioic acid (CID 3013003) is (2S)-2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]pentanedioic acid is COc1ccc2c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cccc2c1C(F)(F)F.
What is the InChIKey of (2S)-2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]pentanedioic acid?
The InChIKey is YFPLXDGMOLVJNL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16F3NO6/c1-28-13-7-5-9-10(15(13)18(19,20)21)3-2-4-11(9)16(25)22-12(17(26)27)6-8-14(23)24/h2-5,7,12H,6,8H2,1H3,(H,22,25)(H,23,24)(H,26,27)/t12-/m0/s1.
What are the key properties of (2S)-2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]pentanedioic acid?
(2S)-2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]pentanedioic acid has a molecular weight of 399.32 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 3013003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).