2-[2-[2-amino-4-(methoxycarbonylamino)phenyl]-4-pyridinyl]pent-4-enoic acid

C18H19N3O4 — CID 129080451

IUPAC2-[2-[2-amino-4-(methoxycarbonylamino)phenyl]-4-pyridinyl]pent-4-enoic acid
SMILESC=CCC(C(=O)O)c1ccnc(-c2ccc(NC(=O)OC)cc2N)c1
InChIInChI=1S/C18H19N3O4/c1-3-4-13(17(22)23)11-7-8-20-16(9-11)14-6-5-12(10-15(14)19)21-18(24)25-2/h3,5-10,13H,1,4,19H2,2H3,(H,21,24)(H,22,23)
InChIKeyNUKMXXSJLFACSQ-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.25
Rot. Bonds6

About 2-[2-[2-amino-4-(methoxycarbonylamino)phenyl]-4-pyridinyl]pent-4-enoic acid

2-[2-[2-amino-4-(methoxycarbonylamino)phenyl]-4-pyridinyl]pent-4-enoic acid (PubChem CID 129080451) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-[2-[2-amino-4-(methoxycarbonylamino)phenyl]-4-pyridinyl]pent-4-enoic acid.

Molecular Properties

Compound Name2-[2-[2-amino-4-(methoxycarbonylamino)phenyl]-4-pyridinyl]pent-4-enoic acid
PubChem CID129080451
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name2-[2-[2-amino-4-(methoxycarbonylamino)phenyl]-4-pyridinyl]pent-4-enoic acid
SMILESC=CCC(C(=O)O)c1ccnc(-c2ccc(NC(=O)OC)cc2N)c1
InChIInChI=1S/C18H19N3O4/c1-3-4-13(17(22)23)11-7-8-20-16(9-11)14-6-5-12(10-15(14)19)21-18(24)25-2/h3,5-10,13H,1,4,19H2,2H3,(H,21,24)(H,22,23)
InChIKeyNUKMXXSJLFACSQ-UHFFFAOYSA-N
XLogP3.25
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[3-amino-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate
CID 159259588
methyl N-[3-amino-4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-pyridinyl]phenyl]carbamate
CID 175147104
tert-butyl N-[(1S)-1-[4-[2-amino-4-(methoxycarbonylamino)phenyl]-2-pyridinyl]-2-methylbut-3-enyl]carbamate
CID 140649396
methyl N-[3-bromo-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate
CID 159259587
(2R)-2-(3-methoxyphenyl)pent-4-enoic acid
CID 124706268
ethyl 2-[5-[4-(methoxycarbonylamino)phenyl]-1,3-oxazol-2-yl]pent-4-enoate
CID 145303860
methyl N-[4-[2-[(2S)-2-amino-2-phenylethyl]-4-pyridinyl]phenyl]carbamate
CID 69154506
2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoic acid
CID 129080452
methyl N-(2-methyl-4-pyridinyl)carbamate
CID 110756833
tert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate
CID 126739807
(2R)-2-(3,4-dichlorophenyl)-N-methoxy-N-methylpent-4-enamide;(2R)-2-(3,4-dichlorophenyl)pent-4-enoic acid
CID 159060521
methyl N-(4-amino-3-bromophenyl)carbamate
CID 82861669

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-amino-4-(methoxycarbonylamino)phenyl]-4-pyridinyl]pent-4-enoic acid?
The IUPAC name of 2-[2-[2-amino-4-(methoxycarbonylamino)phenyl]-4-pyridinyl]pent-4-enoic acid (CID 129080451) is 2-[2-[2-amino-4-(methoxycarbonylamino)phenyl]-4-pyridinyl]pent-4-enoic acid.
What is the SMILES notation for 2-[2-[2-amino-4-(methoxycarbonylamino)phenyl]-4-pyridinyl]pent-4-enoic acid?
The canonical SMILES for 2-[2-[2-amino-4-(methoxycarbonylamino)phenyl]-4-pyridinyl]pent-4-enoic acid is C=CCC(C(=O)O)c1ccnc(-c2ccc(NC(=O)OC)cc2N)c1.
What is the InChIKey of 2-[2-[2-amino-4-(methoxycarbonylamino)phenyl]-4-pyridinyl]pent-4-enoic acid?
The InChIKey is NUKMXXSJLFACSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-3-4-13(17(22)23)11-7-8-20-16(9-11)14-6-5-12(10-15(14)19)21-18(24)25-2/h3,5-10,13H,1,4,19H2,2H3,(H,21,24)(H,22,23).
What are the key properties of 2-[2-[2-amino-4-(methoxycarbonylamino)phenyl]-4-pyridinyl]pent-4-enoic acid?
2-[2-[2-amino-4-(methoxycarbonylamino)phenyl]-4-pyridinyl]pent-4-enoic acid has a molecular weight of 341.37 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-amino-4-(methoxycarbonylamino)phenyl]-4-pyridinyl]pent-4-enoic acid is sourced from PubChem (CID 129080451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).