2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-phenylbutan-2-amine

C23H32N2O5 — CID 173033445

IUPAC2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-phenylbutan-2-amine
SMILESCC(=O)NC(Cc1ccccc1)C(=O)O.COC(OC)[C@H](N)CCc1ccccc1
InChIInChI=1S/C12H19NO2.C11H13NO3/c1-14-12(15-2)11(13)9-8-10-6-4-3-5-7-10;1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h3-7,11-12H,8-9,13H2,1-2H3;2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t11-;/m1./s1
InChIKeyBHBKXDBSFGXDSU-RFVHGSKJSA-N
MW416.52 g/mol
LogP2.38
Rot. Bonds10

About 2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-phenylbutan-2-amine

2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-phenylbutan-2-amine (PubChem CID 173033445) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-phenylbutan-2-amine.

Molecular Properties

Compound Name2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-phenylbutan-2-amine
PubChem CID173033445
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Name2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-phenylbutan-2-amine
SMILESCC(=O)NC(Cc1ccccc1)C(=O)O.COC(OC)[C@H](N)CCc1ccccc1
InChIInChI=1S/C12H19NO2.C11H13NO3/c1-14-12(15-2)11(13)9-8-10-6-4-3-5-7-10;1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h3-7,11-12H,8-9,13H2,1-2H3;2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t11-;/m1./s1
InChIKeyBHBKXDBSFGXDSU-RFVHGSKJSA-N
XLogP2.38
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-methylpentan-2-amine
CID 173033400
1,1-dimethoxy-4-phenylbutan-2-amine
CID 68520793
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
bis(2-acetamido-3-phenylpropanoic acid);1-[(2R)-1,1-dimethoxy-4-methylpentan-2-yl]-2-[(2S)-1,1-dimethoxy-4-methylpentan-2-yl]hydrazine
CID 173494657
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
2-acetamido-4-phenylbutanamide
CID 67451841
N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 2802422
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid
CID 61174366

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-phenylbutan-2-amine?
The IUPAC name of 2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-phenylbutan-2-amine (CID 173033445) is 2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-phenylbutan-2-amine.
What is the SMILES notation for 2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-phenylbutan-2-amine?
The canonical SMILES for 2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-phenylbutan-2-amine is CC(=O)NC(Cc1ccccc1)C(=O)O.COC(OC)[C@H](N)CCc1ccccc1.
What is the InChIKey of 2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-phenylbutan-2-amine?
The InChIKey is BHBKXDBSFGXDSU-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H19NO2.C11H13NO3/c1-14-12(15-2)11(13)9-8-10-6-4-3-5-7-10;1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h3-7,11-12H,8-9,13H2,1-2H3;2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t11-;/m1./s1.
What are the key properties of 2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-phenylbutan-2-amine?
2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-phenylbutan-2-amine has a molecular weight of 416.52 g/mol, XLogP of 2.38, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-phenylbutan-2-amine is sourced from PubChem (CID 173033445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).