1-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butane-1-sulfonic acid

C14H23N3O5S — CID 174445090

IUPAC1-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butane-1-sulfonic acid
SMILESCC(C)(C)OC(=O)Nc1cc(CCCC(N)S(=O)(=O)O)ccn1
InChIInChI=1S/C14H23N3O5S/c1-14(2,3)22-13(18)17-12-9-10(7-8-16-12)5-4-6-11(15)23(19,20)21/h7-9,11H,4-6,15H2,1-3H3,(H,16,17,18)(H,19,20,21)
InChIKeyMGKZPJKYURAHJL-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.92
Rot. Bonds6

About 1-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butane-1-sulfonic acid

1-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butane-1-sulfonic acid (PubChem CID 174445090) has the molecular formula C14H23N3O5S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butane-1-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butane-1-sulfonic acid
PubChem CID174445090
Molecular FormulaC14H23N3O5S
Molecular Weight345.42 g/mol
Exact Mass345.14
IUPAC Name1-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butane-1-sulfonic acid
SMILESCC(C)(C)OC(=O)Nc1cc(CCCC(N)S(=O)(=O)O)ccn1
InChIInChI=1S/C14H23N3O5S/c1-14(2,3)22-13(18)17-12-9-10(7-8-16-12)5-4-6-11(15)23(19,20)21/h7-9,11H,4-6,15H2,1-3H3,(H,16,17,18)(H,19,20,21)
InChIKeyMGKZPJKYURAHJL-UHFFFAOYSA-N
XLogP1.92
TPSA131.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(2-hydroxyethyl)-2-pyridinyl]carbamate;ethane
CID 142453798
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]ethyl acetate
CID 139349598
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoate
CID 22063539
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]butanedioic acid
CID 57303768
tert-butyl N-[4-(1-aminoethyl)-2-pyridinyl]carbamate
CID 172639114
tert-butyl N-[4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate
CID 68827357
ethyl 1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylate;methane;1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylic acid
CID 158951466
tert-butyl N-[4-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-pyridinyl]carbamate
CID 23080607
tert-butyl [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] carbonate
CID 118989818
tert-butyl N-[4-[4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutyl]-2-pyridinyl]carbamate
CID 22940646
tert-butyl N-[4-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-2-pyridinyl]carbamate
CID 71000664
tert-butyl N-[4-[(4-carbonochloridoyl-4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]carbamate
CID 58793956

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butane-1-sulfonic acid?
The IUPAC name of 1-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butane-1-sulfonic acid (CID 174445090) is 1-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butane-1-sulfonic acid.
What is the SMILES notation for 1-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butane-1-sulfonic acid?
The canonical SMILES for 1-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butane-1-sulfonic acid is CC(C)(C)OC(=O)Nc1cc(CCCC(N)S(=O)(=O)O)ccn1.
What is the InChIKey of 1-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butane-1-sulfonic acid?
The InChIKey is MGKZPJKYURAHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O5S/c1-14(2,3)22-13(18)17-12-9-10(7-8-16-12)5-4-6-11(15)23(19,20)21/h7-9,11H,4-6,15H2,1-3H3,(H,16,17,18)(H,19,20,21).
What are the key properties of 1-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butane-1-sulfonic acid?
1-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butane-1-sulfonic acid has a molecular weight of 345.42 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butane-1-sulfonic acid is sourced from PubChem (CID 174445090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).