(2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide

C20H24N2O3 — CID 51969580

IUPAC(2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@H](C)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H24N2O3/c1-14(8-9-16-6-4-3-5-7-16)21-20(23)15(2)22-17-10-11-18-19(12-17)25-13-24-18/h3-7,10-12,14-15,22H,8-9,13H2,1-2H3,(H,21,23)/t14-,15+/m1/s1
InChIKeyNCBKZHKSDSLAMA-CABCVRRESA-N
MW340.42 g/mol
LogP3.35
Rot. Bonds7

About (2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide

(2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide (PubChem CID 51969580) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide
PubChem CID51969580
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@H](C)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H24N2O3/c1-14(8-9-16-6-4-3-5-7-16)21-20(23)15(2)22-17-10-11-18-19(12-17)25-13-24-18/h3-7,10-12,14-15,22H,8-9,13H2,1-2H3,(H,21,23)/t14-,15+/m1/s1
InChIKeyNCBKZHKSDSLAMA-CABCVRRESA-N
XLogP3.35
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide
CID 40680582
2-(4-methylanilino)-N-(4-phenylbutan-2-yl)propanamide
CID 47005814
2-(1,3-benzodioxol-5-ylamino)-N-(4-phenylmethoxyphenyl)propanamide
CID 71903508
2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide
CID 43112699
N-butan-2-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
CID 43112666
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 2454865
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 92534616
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654596
1-(1,3-benzodioxole-5-carbonyl)-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide
CID 90512780
2-(1,3-benzodioxol-5-ylmethylideneamino)oxy-N-(4-phenylbutan-2-yl)acetamide
CID 4858541
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid
CID 61499320
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide (CID 51969580) is (2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide is C[C@H](CCc1ccccc1)NC(=O)[C@H](C)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide?
The InChIKey is NCBKZHKSDSLAMA-CABCVRRESA-N. The full InChI is InChI=1S/C20H24N2O3/c1-14(8-9-16-6-4-3-5-7-16)21-20(23)15(2)22-17-10-11-18-19(12-17)25-13-24-18/h3-7,10-12,14-15,22H,8-9,13H2,1-2H3,(H,21,23)/t14-,15+/m1/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide?
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide has a molecular weight of 340.42 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide is sourced from PubChem (CID 51969580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).