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

C19H32N2O5 — CID 173033400

IUPAC2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-methylpentan-2-amine
SMILESCC(=O)NC(Cc1ccccc1)C(=O)O.COC(OC)[C@H](N)CC(C)C
InChIInChI=1S/C11H13NO3.C8H19NO2/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9;1-6(2)5-7(9)8(10-3)11-4/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15);6-8H,5,9H2,1-4H3/t;7-/m.1/s1
InChIKeyRPVRVBTYXDIUGG-HMZWWLAASA-N
MW368.47 g/mol
LogP1.80
Rot. Bonds9

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

2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-methylpentan-2-amine (PubChem CID 173033400) has the molecular formula C19H32N2O5 and a molecular weight of 368.47 g/mol. Its IUPAC name is 2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-methylpentan-2-amine.

Molecular Properties

Compound Name2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-methylpentan-2-amine
PubChem CID173033400
Molecular FormulaC19H32N2O5
Molecular Weight368.47 g/mol
Exact Mass368.23
IUPAC Name2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-methylpentan-2-amine
SMILESCC(=O)NC(Cc1ccccc1)C(=O)O.COC(OC)[C@H](N)CC(C)C
InChIInChI=1S/C11H13NO3.C8H19NO2/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9;1-6(2)5-7(9)8(10-3)11-4/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15);6-8H,5,9H2,1-4H3/t;7-/m.1/s1
InChIKeyRPVRVBTYXDIUGG-HMZWWLAASA-N
XLogP1.80
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 51.80
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

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
2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-phenylbutan-2-amine
CID 173033445
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea
CID 174908772
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232416
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 10200582
(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 101146922

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-methylpentan-2-amine?
The IUPAC name of 2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-methylpentan-2-amine (CID 173033400) is 2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-methylpentan-2-amine.
What is the SMILES notation for 2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-methylpentan-2-amine?
The canonical SMILES for 2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-methylpentan-2-amine is CC(=O)NC(Cc1ccccc1)C(=O)O.COC(OC)[C@H](N)CC(C)C.
What is the InChIKey of 2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-methylpentan-2-amine?
The InChIKey is RPVRVBTYXDIUGG-HMZWWLAASA-N. The full InChI is InChI=1S/C11H13NO3.C8H19NO2/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9;1-6(2)5-7(9)8(10-3)11-4/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15);6-8H,5,9H2,1-4H3/t;7-/m.1/s1.
What are the key properties of 2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-methylpentan-2-amine?
2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-methylpentan-2-amine has a molecular weight of 368.47 g/mol, XLogP of 1.80, 9 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-methylpentan-2-amine is sourced from PubChem (CID 173033400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).