(2S)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

C27H31N3O4 — CID 16665100

IUPAC(2S)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1cc(C)c(C(=O)N[C@@H](Cc2ccc(OCCCNc3ccccn3)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C27H31N3O4/c1-18-15-19(2)25(20(3)16-18)26(31)30-23(27(32)33)17-21-8-10-22(11-9-21)34-14-6-13-29-24-7-4-5-12-28-24/h4-5,7-12,15-16,23H,6,13-14,17H2,1-3H3,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1
InChIKeyLKEWELOHCDVPMS-QHCPKHFHSA-N
MW461.56 g/mol
LogP4.31
Rot. Bonds11

About (2S)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

(2S)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 16665100) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is (2S)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
PubChem CID16665100
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name(2S)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1cc(C)c(C(=O)N[C@@H](Cc2ccc(OCCCNc3ccccn3)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C27H31N3O4/c1-18-15-19(2)25(20(3)16-18)26(31)30-23(27(32)33)17-21-8-10-22(11-9-21)34-14-6-13-29-24-7-4-5-12-28-24/h4-5,7-12,15-16,23H,6,13-14,17H2,1-3H3,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1
InChIKeyLKEWELOHCDVPMS-QHCPKHFHSA-N
XLogP4.31
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 16665100) is (2S)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc(OCCCNc3ccccn3)cc2)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The InChIKey is LKEWELOHCDVPMS-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-18-15-19(2)25(20(3)16-18)26(31)30-23(27(32)33)17-21-8-10-22(11-9-21)34-14-6-13-29-24-7-4-5-12-28-24/h4-5,7-12,15-16,23H,6,13-14,17H2,1-3H3,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1.
What are the key properties of (2S)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
(2S)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid has a molecular weight of 461.56 g/mol, XLogP of 4.31, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 16665100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).