(2S)-2-(decylamino)-3-[2-(pyridin-2-ylamino)phenyl]propanoic acid

C24H35N3O2 — CID 90776260

IUPAC(2S)-2-(decylamino)-3-[2-(pyridin-2-ylamino)phenyl]propanoic acid
SMILESCCCCCCCCCCN[C@@H](Cc1ccccc1Nc1ccccn1)C(=O)O
InChIInChI=1S/C24H35N3O2/c1-2-3-4-5-6-7-8-12-17-25-22(24(28)29)19-20-14-9-10-15-21(20)27-23-16-11-13-18-26-23/h9-11,13-16,18,22,25H,2-8,12,17,19H2,1H3,(H,26,27)(H,28,29)/t22-/m0/s1
InChIKeyOIAPGQSDHWJWFG-QFIPXVFZSA-N
MW397.56 g/mol
LogP5.55
Rot. Bonds15

About (2S)-2-(decylamino)-3-[2-(pyridin-2-ylamino)phenyl]propanoic acid

(2S)-2-(decylamino)-3-[2-(pyridin-2-ylamino)phenyl]propanoic acid (PubChem CID 90776260) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is (2S)-2-(decylamino)-3-[2-(pyridin-2-ylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(decylamino)-3-[2-(pyridin-2-ylamino)phenyl]propanoic acid
PubChem CID90776260
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Name(2S)-2-(decylamino)-3-[2-(pyridin-2-ylamino)phenyl]propanoic acid
SMILESCCCCCCCCCCN[C@@H](Cc1ccccc1Nc1ccccn1)C(=O)O
InChIInChI=1S/C24H35N3O2/c1-2-3-4-5-6-7-8-12-17-25-22(24(28)29)19-20-14-9-10-15-21(20)27-23-16-11-13-18-26-23/h9-11,13-16,18,22,25H,2-8,12,17,19H2,1H3,(H,26,27)(H,28,29)/t22-/m0/s1
InChIKeyOIAPGQSDHWJWFG-QFIPXVFZSA-N
XLogP5.55
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(pentylamino)-3-phenylpropanoic acid;hydrate
CID 175282297
bis[2-[2-(pyridin-2-ylamino)phenyl]ethyl] carbonate
CID 67462750
(2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54571397
2-(pyridin-2-ylcarbamoylamino)hexanoic acid
CID 110491750
4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid
CID 18581013
2-(ethylamino)-3-pyridin-2-ylpropanoic acid
CID 83698578
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405
2-amino-4-methylpentanoic acid;2-(pentylamino)-3-phenylpropanoic acid
CID 174942726
2-(dodecylamino)hexanoic acid
CID 139637216
2-(pentylamino)octanoic acid
CID 129188286
2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858447
(2S)-2-(nonylamino)-3-sulfanylpropanoic acid
CID 135373067

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(decylamino)-3-[2-(pyridin-2-ylamino)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(decylamino)-3-[2-(pyridin-2-ylamino)phenyl]propanoic acid (CID 90776260) is (2S)-2-(decylamino)-3-[2-(pyridin-2-ylamino)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(decylamino)-3-[2-(pyridin-2-ylamino)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(decylamino)-3-[2-(pyridin-2-ylamino)phenyl]propanoic acid is CCCCCCCCCCN[C@@H](Cc1ccccc1Nc1ccccn1)C(=O)O.
What is the InChIKey of (2S)-2-(decylamino)-3-[2-(pyridin-2-ylamino)phenyl]propanoic acid?
The InChIKey is OIAPGQSDHWJWFG-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H35N3O2/c1-2-3-4-5-6-7-8-12-17-25-22(24(28)29)19-20-14-9-10-15-21(20)27-23-16-11-13-18-26-23/h9-11,13-16,18,22,25H,2-8,12,17,19H2,1H3,(H,26,27)(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-2-(decylamino)-3-[2-(pyridin-2-ylamino)phenyl]propanoic acid?
(2S)-2-(decylamino)-3-[2-(pyridin-2-ylamino)phenyl]propanoic acid has a molecular weight of 397.56 g/mol, XLogP of 5.55, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(decylamino)-3-[2-(pyridin-2-ylamino)phenyl]propanoic acid is sourced from PubChem (CID 90776260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).