(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid;2-[amino(methyl)amino]propanoic acid

C15H25N3O6 — CID 91873500

IUPAC(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid;2-[amino(methyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)N.COc1ccc(C[C@H](N)C(=O)O)cc1OC
InChIInChI=1S/C11H15NO4.C4H10N2O2/c1-15-9-4-3-7(6-10(9)16-2)5-8(12)11(13)14;1-3(4(7)8)6(2)5/h3-4,6,8H,5,12H2,1-2H3,(H,13,14);3H,5H2,1-2H3,(H,7,8)/t8-;/m0./s1
InChIKeySURWZHUSPOOMEK-QRPNPIFTSA-N
MW343.38 g/mol
LogP-0.08
Rot. Bonds7

About (2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid;2-[amino(methyl)amino]propanoic acid

(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid;2-[amino(methyl)amino]propanoic acid (PubChem CID 91873500) has the molecular formula C15H25N3O6 and a molecular weight of 343.38 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid;2-[amino(methyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid;2-[amino(methyl)amino]propanoic acid
PubChem CID91873500
Molecular FormulaC15H25N3O6
Molecular Weight343.38 g/mol
Exact Mass343.17
IUPAC Name(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid;2-[amino(methyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)N.COc1ccc(C[C@H](N)C(=O)O)cc1OC
InChIInChI=1S/C11H15NO4.C4H10N2O2/c1-15-9-4-3-7(6-10(9)16-2)5-8(12)11(13)14;1-3(4(7)8)6(2)5/h3-4,6,8H,5,12H2,1-2H3,(H,13,14);3H,5H2,1-2H3,(H,7,8)/t8-;/m0./s1
InChIKeySURWZHUSPOOMEK-QRPNPIFTSA-N
XLogP-0.08
TPSA148.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
2-amino-3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]propanoic acid
CID 3897212
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
2-[(3,4-dimethoxyphenyl)methylcarbamoyl-methylamino]propanoic acid
CID 62639198
2-amino-3-[4-(cyclopropylmethoxy)-3-methoxyphenyl]propanoic acid
CID 117417115
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
2-amino-3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]propanoic acid
CID 117421344
2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 19842140
4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 11276143

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid;2-[amino(methyl)amino]propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid;2-[amino(methyl)amino]propanoic acid (CID 91873500) is (2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid;2-[amino(methyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid;2-[amino(methyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid;2-[amino(methyl)amino]propanoic acid is CC(C(=O)O)N(C)N.COc1ccc(C[C@H](N)C(=O)O)cc1OC.
What is the InChIKey of (2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid;2-[amino(methyl)amino]propanoic acid?
The InChIKey is SURWZHUSPOOMEK-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H15NO4.C4H10N2O2/c1-15-9-4-3-7(6-10(9)16-2)5-8(12)11(13)14;1-3(4(7)8)6(2)5/h3-4,6,8H,5,12H2,1-2H3,(H,13,14);3H,5H2,1-2H3,(H,7,8)/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid;2-[amino(methyl)amino]propanoic acid?
(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid;2-[amino(methyl)amino]propanoic acid has a molecular weight of 343.38 g/mol, XLogP of -0.08, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid;2-[amino(methyl)amino]propanoic acid is sourced from PubChem (CID 91873500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).