(3S)-3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid;methanesulfonic acid

C17H28N3O8S+ — CID 160724673

IUPAC(3S)-3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid;methanesulfonic acid
SMILESCC(C)C[C@H](CNC(=O)OC[n+]1cccc(C(N)=O)c1)CC(=O)O.CS(=O)(=O)O
InChIInChI=1S/C16H23N3O5.CH4O3S/c1-11(2)6-12(7-14(20)21)8-18-16(23)24-10-19-5-3-4-13(9-19)15(17)22;1-5(2,3)4/h3-5,9,11-12H,6-8,10H2,1-2H3,(H3-,17,18,20,21,22,23);1H3,(H,2,3,4)/p+1/t12-;/m0./s1
InChIKeyLOYWMOVSIDNHGQ-YDALLXLXSA-O
MW434.49 g/mol
LogP0.40
Rot. Bonds9

About (3S)-3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid;methanesulfonic acid

(3S)-3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid;methanesulfonic acid (PubChem CID 160724673) has the molecular formula C17H28N3O8S+ and a molecular weight of 434.49 g/mol. Its IUPAC name is (3S)-3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid;methanesulfonic acid.

Molecular Properties

Compound Name(3S)-3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid;methanesulfonic acid
PubChem CID160724673
Molecular FormulaC17H28N3O8S+
Molecular Weight434.49 g/mol
Exact Mass434.16
IUPAC Name(3S)-3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid;methanesulfonic acid
SMILESCC(C)C[C@H](CNC(=O)OC[n+]1cccc(C(N)=O)c1)CC(=O)O.CS(=O)(=O)O
InChIInChI=1S/C16H23N3O5.CH4O3S/c1-11(2)6-12(7-14(20)21)8-18-16(23)24-10-19-5-3-4-13(9-19)15(17)22;1-5(2,3)4/h3-5,9,11-12H,6-8,10H2,1-2H3,(H3-,17,18,20,21,22,23);1H3,(H,2,3,4)/p+1/t12-;/m0./s1
InChIKeyLOYWMOVSIDNHGQ-YDALLXLXSA-O
XLogP0.40
TPSA176.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid;methanesulfonic acid?
The IUPAC name of (3S)-3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid;methanesulfonic acid (CID 160724673) is (3S)-3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid;methanesulfonic acid.
What is the SMILES notation for (3S)-3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid;methanesulfonic acid?
The canonical SMILES for (3S)-3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid;methanesulfonic acid is CC(C)C[C@H](CNC(=O)OC[n+]1cccc(C(N)=O)c1)CC(=O)O.CS(=O)(=O)O.
What is the InChIKey of (3S)-3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid;methanesulfonic acid?
The InChIKey is LOYWMOVSIDNHGQ-YDALLXLXSA-O. The full InChI is InChI=1S/C16H23N3O5.CH4O3S/c1-11(2)6-12(7-14(20)21)8-18-16(23)24-10-19-5-3-4-13(9-19)15(17)22;1-5(2,3)4/h3-5,9,11-12H,6-8,10H2,1-2H3,(H3-,17,18,20,21,22,23);1H3,(H,2,3,4)/p+1/t12-;/m0./s1.
What are the key properties of (3S)-3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid;methanesulfonic acid?
(3S)-3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid;methanesulfonic acid has a molecular weight of 434.49 g/mol, XLogP of 0.40, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid;methanesulfonic acid is sourced from PubChem (CID 160724673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).