2-[[(2S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-2-[(dimethylamino)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

C22H29N3O6 — CID 118177246

IUPAC2-[[(2S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-2-[(dimethylamino)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESCN(C)C[C@@H]1CC(O)=C(C(=O)NCC(=O)O)C(=O)N1Cc1ccc(OCC2CC2)cc1
InChIInChI=1S/C22H29N3O6/c1-24(2)12-16-9-18(26)20(21(29)23-10-19(27)28)22(30)25(16)11-14-5-7-17(8-6-14)31-13-15-3-4-15/h5-8,15-16,26H,3-4,9-13H2,1-2H3,(H,23,29)(H,27,28)/t16-/m0/s1
InChIKeyOSKMEZGDSBCXFA-INIZCTEOSA-N
MW431.49 g/mol
LogP1.15
Rot. Bonds10

About 2-[[(2S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-2-[(dimethylamino)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

2-[[(2S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-2-[(dimethylamino)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 118177246) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[[(2S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-2-[(dimethylamino)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-2-[(dimethylamino)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
PubChem CID118177246
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name2-[[(2S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-2-[(dimethylamino)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESCN(C)C[C@@H]1CC(O)=C(C(=O)NCC(=O)O)C(=O)N1Cc1ccc(OCC2CC2)cc1
InChIInChI=1S/C22H29N3O6/c1-24(2)12-16-9-18(26)20(21(29)23-10-19(27)28)22(30)25(16)11-14-5-7-17(8-6-14)31-13-15-3-4-15/h5-8,15-16,26H,3-4,9-13H2,1-2H3,(H,23,29)(H,27,28)/t16-/m0/s1
InChIKeyOSKMEZGDSBCXFA-INIZCTEOSA-N
XLogP1.15
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-2-[(dimethylamino)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-2-[(dimethylamino)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 118177246) is 2-[[(2S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-2-[(dimethylamino)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-2-[(dimethylamino)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-2-[(dimethylamino)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is CN(C)C[C@@H]1CC(O)=C(C(=O)NCC(=O)O)C(=O)N1Cc1ccc(OCC2CC2)cc1.
What is the InChIKey of 2-[[(2S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-2-[(dimethylamino)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The InChIKey is OSKMEZGDSBCXFA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-24(2)12-16-9-18(26)20(21(29)23-10-19(27)28)22(30)25(16)11-14-5-7-17(8-6-14)31-13-15-3-4-15/h5-8,15-16,26H,3-4,9-13H2,1-2H3,(H,23,29)(H,27,28)/t16-/m0/s1.
What are the key properties of 2-[[(2S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-2-[(dimethylamino)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
2-[[(2S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-2-[(dimethylamino)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 431.49 g/mol, XLogP of 1.15, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-2-[(dimethylamino)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118177246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).