(3S)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid

C24H30N4O3 — CID 122587507

IUPAC(3S)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
SMILESCC[C@@H](CC(=O)O)c1ccc(N(CC)C2CCOCC2)c(Nc2ccc(C#N)cn2)c1
InChIInChI=1S/C24H30N4O3/c1-3-18(14-24(29)30)19-6-7-22(28(4-2)20-9-11-31-12-10-20)21(13-19)27-23-8-5-17(15-25)16-26-23/h5-8,13,16,18,20H,3-4,9-12,14H2,1-2H3,(H,26,27)(H,29,30)/t18-/m0/s1
InChIKeyDTVPWQTXIDSVJK-SFHVURJKSA-N
MW422.53 g/mol
LogP4.67
Rot. Bonds9

About (3S)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid

(3S)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid (PubChem CID 122587507) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is (3S)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
PubChem CID122587507
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name(3S)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
SMILESCC[C@@H](CC(=O)O)c1ccc(N(CC)C2CCOCC2)c(Nc2ccc(C#N)cn2)c1
InChIInChI=1S/C24H30N4O3/c1-3-18(14-24(29)30)19-6-7-22(28(4-2)20-9-11-31-12-10-20)21(13-19)27-23-8-5-17(15-25)16-26-23/h5-8,13,16,18,20H,3-4,9-12,14H2,1-2H3,(H,26,27)(H,29,30)/t18-/m0/s1
InChIKeyDTVPWQTXIDSVJK-SFHVURJKSA-N
XLogP4.67
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid?
The IUPAC name of (3S)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid (CID 122587507) is (3S)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid.
What is the SMILES notation for (3S)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid?
The canonical SMILES for (3S)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid is CC[C@@H](CC(=O)O)c1ccc(N(CC)C2CCOCC2)c(Nc2ccc(C#N)cn2)c1.
What is the InChIKey of (3S)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid?
The InChIKey is DTVPWQTXIDSVJK-SFHVURJKSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-3-18(14-24(29)30)19-6-7-22(28(4-2)20-9-11-31-12-10-20)21(13-19)27-23-8-5-17(15-25)16-26-23/h5-8,13,16,18,20H,3-4,9-12,14H2,1-2H3,(H,26,27)(H,29,30)/t18-/m0/s1.
What are the key properties of (3S)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid?
(3S)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid has a molecular weight of 422.53 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 122587507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).