(2S)-2,4-diamino-N-[(2R)-3-ethoxy-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]butanamide

C20H32N4O3 — CID 67810702

IUPAC(2S)-2,4-diamino-N-[(2R)-3-ethoxy-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]butanamide
SMILESCCOC[C@@H](NC(=O)[C@@H](N)CCN)C(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C20H32N4O3/c1-2-27-14-18(23-19(25)17(22)8-11-21)20(26)24-12-9-16(10-13-24)15-6-4-3-5-7-15/h3-7,16-18H,2,8-14,21-22H2,1H3,(H,23,25)/t17-,18+/m0/s1
InChIKeyHXYNQOBEBFAFCO-ZWKOTPCHSA-N
MW376.50 g/mol
LogP0.59
Rot. Bonds9

About (2S)-2,4-diamino-N-[(2R)-3-ethoxy-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]butanamide

(2S)-2,4-diamino-N-[(2R)-3-ethoxy-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]butanamide (PubChem CID 67810702) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is (2S)-2,4-diamino-N-[(2R)-3-ethoxy-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2,4-diamino-N-[(2R)-3-ethoxy-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]butanamide
PubChem CID67810702
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name(2S)-2,4-diamino-N-[(2R)-3-ethoxy-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]butanamide
SMILESCCOC[C@@H](NC(=O)[C@@H](N)CCN)C(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C20H32N4O3/c1-2-27-14-18(23-19(25)17(22)8-11-21)20(26)24-12-9-16(10-13-24)15-6-4-3-5-7-15/h3-7,16-18H,2,8-14,21-22H2,1H3,(H,23,25)/t17-,18+/m0/s1
InChIKeyHXYNQOBEBFAFCO-ZWKOTPCHSA-N
XLogP0.59
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-diamino-N-[(2R)-3-ethoxy-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]butanamide?
The IUPAC name of (2S)-2,4-diamino-N-[(2R)-3-ethoxy-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]butanamide (CID 67810702) is (2S)-2,4-diamino-N-[(2R)-3-ethoxy-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]butanamide.
What is the SMILES notation for (2S)-2,4-diamino-N-[(2R)-3-ethoxy-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]butanamide?
The canonical SMILES for (2S)-2,4-diamino-N-[(2R)-3-ethoxy-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]butanamide is CCOC[C@@H](NC(=O)[C@@H](N)CCN)C(=O)N1CCC(c2ccccc2)CC1.
What is the InChIKey of (2S)-2,4-diamino-N-[(2R)-3-ethoxy-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]butanamide?
The InChIKey is HXYNQOBEBFAFCO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-2-27-14-18(23-19(25)17(22)8-11-21)20(26)24-12-9-16(10-13-24)15-6-4-3-5-7-15/h3-7,16-18H,2,8-14,21-22H2,1H3,(H,23,25)/t17-,18+/m0/s1.
What are the key properties of (2S)-2,4-diamino-N-[(2R)-3-ethoxy-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]butanamide?
(2S)-2,4-diamino-N-[(2R)-3-ethoxy-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]butanamide has a molecular weight of 376.50 g/mol, XLogP of 0.59, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-diamino-N-[(2R)-3-ethoxy-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]butanamide is sourced from PubChem (CID 67810702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).