(2S)-2-[bis(2-methylpropyl)sulfamoylamino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid

C25H32N4O5S — CID 69362919

IUPAC(2S)-2-[bis(2-methylpropyl)sulfamoylamino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid
SMILESCC(C)CN(CC(C)C)S(=O)(=O)N[C@@H](Cc1ccc(Oc2nccc3cnccc23)cc1)C(=O)O
InChIInChI=1S/C25H32N4O5S/c1-17(2)15-29(16-18(3)4)35(32,33)28-23(25(30)31)13-19-5-7-21(8-6-19)34-24-22-10-11-26-14-20(22)9-12-27-24/h5-12,14,17-18,23,28H,13,15-16H2,1-4H3,(H,30,31)/t23-/m0/s1
InChIKeyBAONXPPCKXXJQW-QHCPKHFHSA-N
MW500.62 g/mol
LogP3.87
Rot. Bonds12

About (2S)-2-[bis(2-methylpropyl)sulfamoylamino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid

(2S)-2-[bis(2-methylpropyl)sulfamoylamino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid (PubChem CID 69362919) has the molecular formula C25H32N4O5S and a molecular weight of 500.62 g/mol. Its IUPAC name is (2S)-2-[bis(2-methylpropyl)sulfamoylamino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(2-methylpropyl)sulfamoylamino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid
PubChem CID69362919
Molecular FormulaC25H32N4O5S
Molecular Weight500.62 g/mol
Exact Mass500.21
IUPAC Name(2S)-2-[bis(2-methylpropyl)sulfamoylamino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid
SMILESCC(C)CN(CC(C)C)S(=O)(=O)N[C@@H](Cc1ccc(Oc2nccc3cnccc23)cc1)C(=O)O
InChIInChI=1S/C25H32N4O5S/c1-17(2)15-29(16-18(3)4)35(32,33)28-23(25(30)31)13-19-5-7-21(8-6-19)34-24-22-10-11-26-14-20(22)9-12-27-24/h5-12,14,17-18,23,28H,13,15-16H2,1-4H3,(H,30,31)/t23-/m0/s1
InChIKeyBAONXPPCKXXJQW-QHCPKHFHSA-N
XLogP3.87
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(2-methylpropyl)sulfamoylamino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[bis(2-methylpropyl)sulfamoylamino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid (CID 69362919) is (2S)-2-[bis(2-methylpropyl)sulfamoylamino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[bis(2-methylpropyl)sulfamoylamino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[bis(2-methylpropyl)sulfamoylamino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid is CC(C)CN(CC(C)C)S(=O)(=O)N[C@@H](Cc1ccc(Oc2nccc3cnccc23)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[bis(2-methylpropyl)sulfamoylamino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid?
The InChIKey is BAONXPPCKXXJQW-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H32N4O5S/c1-17(2)15-29(16-18(3)4)35(32,33)28-23(25(30)31)13-19-5-7-21(8-6-19)34-24-22-10-11-26-14-20(22)9-12-27-24/h5-12,14,17-18,23,28H,13,15-16H2,1-4H3,(H,30,31)/t23-/m0/s1.
What are the key properties of (2S)-2-[bis(2-methylpropyl)sulfamoylamino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid?
(2S)-2-[bis(2-methylpropyl)sulfamoylamino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid has a molecular weight of 500.62 g/mol, XLogP of 3.87, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(2-methylpropyl)sulfamoylamino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid is sourced from PubChem (CID 69362919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).