(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-phenylbutanamide

C21H36N2O3 — CID 118589325

IUPAC(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-phenylbutanamide
SMILESCCOC(CN(CCC(C)C)C(=O)[C@@H](N)CCc1ccccc1)OCC
InChIInChI=1S/C21H36N2O3/c1-5-25-20(26-6-2)16-23(15-14-17(3)4)21(24)19(22)13-12-18-10-8-7-9-11-18/h7-11,17,19-20H,5-6,12-16,22H2,1-4H3/t19-/m0/s1
InChIKeySJDQQRCTYDMWPO-IBGZPJMESA-N
MW364.53 g/mol
LogP3.22
Rot. Bonds13

About (2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-phenylbutanamide

(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-phenylbutanamide (PubChem CID 118589325) has the molecular formula C21H36N2O3 and a molecular weight of 364.53 g/mol. Its IUPAC name is (2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-phenylbutanamide
PubChem CID118589325
Molecular FormulaC21H36N2O3
Molecular Weight364.53 g/mol
Exact Mass364.27
IUPAC Name(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-phenylbutanamide
SMILESCCOC(CN(CCC(C)C)C(=O)[C@@H](N)CCc1ccccc1)OCC
InChIInChI=1S/C21H36N2O3/c1-5-25-20(26-6-2)16-23(15-14-17(3)4)21(24)19(22)13-12-18-10-8-7-9-11-18/h7-11,17,19-20H,5-6,12-16,22H2,1-4H3/t19-/m0/s1
InChIKeySJDQQRCTYDMWPO-IBGZPJMESA-N
XLogP3.22
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3,3-diphenylpropyl)-3-phenylpropanamide
CID 138469613
(2R)-2-(aminomethyl)-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-3-phenylpropanamide
CID 169240661
(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-methylsulfanylbutanamide
CID 142536844
2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-4-phenylbutanamide
CID 114926898
(2S)-2-amino-N-ethyl-N-(2-ethylbutyl)-4-phenylbutanamide
CID 104983957
2-[(2-amino-4-phenylbutanoyl)-propylamino]acetic acid
CID 114927997
2-[[(2S)-2-amino-4-phenylbutanoyl]-ethylamino]acetic acid
CID 104984270
2-amino-N-(2-cyanopropyl)-N-ethyl-4-phenylbutanamide
CID 114926862
(2S)-2-amino-4-phenyl-N-propan-2-yl-N-propylbutanamide
CID 104983873
(2S)-2-amino-N-(2-ethoxyethyl)-N-methyl-4-phenylbutanamide
CID 104984632
(2S)-2-amino-N-(2,2-diethoxyethyl)-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 163240345
2-amino-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-4-phenylbutanamide
CID 103188646

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-phenylbutanamide?
The IUPAC name of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-phenylbutanamide (CID 118589325) is (2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-phenylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-phenylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-phenylbutanamide is CCOC(CN(CCC(C)C)C(=O)[C@@H](N)CCc1ccccc1)OCC.
What is the InChIKey of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-phenylbutanamide?
The InChIKey is SJDQQRCTYDMWPO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H36N2O3/c1-5-25-20(26-6-2)16-23(15-14-17(3)4)21(24)19(22)13-12-18-10-8-7-9-11-18/h7-11,17,19-20H,5-6,12-16,22H2,1-4H3/t19-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-phenylbutanamide?
(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-phenylbutanamide has a molecular weight of 364.53 g/mol, XLogP of 3.22, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-phenylbutanamide is sourced from PubChem (CID 118589325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).