(2S)-2-amino-N-[5-[3-[(3R)-piperidin-3-yl]oxyphenyl]pent-4-ynyl]butanamide

C20H29N3O2 — CID 52919596

IUPAC(2S)-2-amino-N-[5-[3-[(3R)-piperidin-3-yl]oxyphenyl]pent-4-ynyl]butanamide
SMILESCC[C@H](N)C(=O)NCCCC#Cc1cccc(O[C@@H]2CCCNC2)c1
InChIInChI=1S/C20H29N3O2/c1-2-19(21)20(24)23-13-5-3-4-8-16-9-6-10-17(14-16)25-18-11-7-12-22-15-18/h6,9-10,14,18-19,22H,2-3,5,7,11-13,15,21H2,1H3,(H,23,24)/t18-,19+/m1/s1
InChIKeyZOEOMSKHJLNPDK-MOPGFXCFSA-N
MW343.47 g/mol
LogP1.80
Rot. Bonds7

About (2S)-2-amino-N-[5-[3-[(3R)-piperidin-3-yl]oxyphenyl]pent-4-ynyl]butanamide

(2S)-2-amino-N-[5-[3-[(3R)-piperidin-3-yl]oxyphenyl]pent-4-ynyl]butanamide (PubChem CID 52919596) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (2S)-2-amino-N-[5-[3-[(3R)-piperidin-3-yl]oxyphenyl]pent-4-ynyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[5-[3-[(3R)-piperidin-3-yl]oxyphenyl]pent-4-ynyl]butanamide
PubChem CID52919596
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(2S)-2-amino-N-[5-[3-[(3R)-piperidin-3-yl]oxyphenyl]pent-4-ynyl]butanamide
SMILESCC[C@H](N)C(=O)NCCCC#Cc1cccc(O[C@@H]2CCCNC2)c1
InChIInChI=1S/C20H29N3O2/c1-2-19(21)20(24)23-13-5-3-4-8-16-9-6-10-17(14-16)25-18-11-7-12-22-15-18/h6,9-10,14,18-19,22H,2-3,5,7,11-13,15,21H2,1H3,(H,23,24)/t18-,19+/m1/s1
InChIKeyZOEOMSKHJLNPDK-MOPGFXCFSA-N
XLogP1.80
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[5-[3-[(3R)-piperidin-3-yl]oxyphenyl]pent-4-ynyl]butanamide?
The IUPAC name of (2S)-2-amino-N-[5-[3-[(3R)-piperidin-3-yl]oxyphenyl]pent-4-ynyl]butanamide (CID 52919596) is (2S)-2-amino-N-[5-[3-[(3R)-piperidin-3-yl]oxyphenyl]pent-4-ynyl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[5-[3-[(3R)-piperidin-3-yl]oxyphenyl]pent-4-ynyl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[5-[3-[(3R)-piperidin-3-yl]oxyphenyl]pent-4-ynyl]butanamide is CC[C@H](N)C(=O)NCCCC#Cc1cccc(O[C@@H]2CCCNC2)c1.
What is the InChIKey of (2S)-2-amino-N-[5-[3-[(3R)-piperidin-3-yl]oxyphenyl]pent-4-ynyl]butanamide?
The InChIKey is ZOEOMSKHJLNPDK-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-2-19(21)20(24)23-13-5-3-4-8-16-9-6-10-17(14-16)25-18-11-7-12-22-15-18/h6,9-10,14,18-19,22H,2-3,5,7,11-13,15,21H2,1H3,(H,23,24)/t18-,19+/m1/s1.
What are the key properties of (2S)-2-amino-N-[5-[3-[(3R)-piperidin-3-yl]oxyphenyl]pent-4-ynyl]butanamide?
(2S)-2-amino-N-[5-[3-[(3R)-piperidin-3-yl]oxyphenyl]pent-4-ynyl]butanamide has a molecular weight of 343.47 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[5-[3-[(3R)-piperidin-3-yl]oxyphenyl]pent-4-ynyl]butanamide is sourced from PubChem (CID 52919596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).