(2S)-4-hydroxy-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid

C11H18N2O4 — CID 106316101

IUPAC(2S)-4-hydroxy-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid
SMILESCC1=CCCN(C(=O)N[C@@H](CCO)C(=O)O)C1
InChIInChI=1S/C11H18N2O4/c1-8-3-2-5-13(7-8)11(17)12-9(4-6-14)10(15)16/h3,9,14H,2,4-7H2,1H3,(H,12,17)(H,15,16)/t9-/m0/s1
InChIKeyHRXNYXPERPCNKN-VIFPVBQESA-N
MW242.27 g/mol
LogP0.18
Rot. Bonds4

About (2S)-4-hydroxy-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid

(2S)-4-hydroxy-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid (PubChem CID 106316101) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid
PubChem CID106316101
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name(2S)-4-hydroxy-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid
SMILESCC1=CCCN(C(=O)N[C@@H](CCO)C(=O)O)C1
InChIInChI=1S/C11H18N2O4/c1-8-3-2-5-13(7-8)11(17)12-9(4-6-14)10(15)16/h3,9,14H,2,4-7H2,1H3,(H,12,17)(H,15,16)/t9-/m0/s1
InChIKeyHRXNYXPERPCNKN-VIFPVBQESA-N
XLogP0.18
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-hydroxy-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid
CID 106315919
2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-3-phenylpropanoic acid
CID 106315741
(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-hydroxybutanoic acid
CID 107825907
2-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]pentanoic acid
CID 106315791
(2S)-4-hydroxy-2-[(3-oxopiperazine-1-carbonyl)amino]butanoic acid
CID 107825580
(2R)-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-2-phenylacetic acid
CID 106315869
(2S)-4-hydroxy-2-[(3-hydroxypyrrolidine-1-carbonyl)amino]butanoic acid
CID 107827615
(2R)-4-hydroxy-2-[(3-propan-2-ylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 114005820
(2R)-4-hydroxy-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 107828142
(2R)-4-hydroxy-2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 114005762
(2S)-2-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]pentanedioic acid
CID 64695756
4-hydroxy-2-[(3-hydroxypiperidine-1-carbonyl)amino]butanoic acid
CID 61439608

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid (CID 106316101) is (2S)-4-hydroxy-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid is CC1=CCCN(C(=O)N[C@@H](CCO)C(=O)O)C1.
What is the InChIKey of (2S)-4-hydroxy-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid?
The InChIKey is HRXNYXPERPCNKN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N2O4/c1-8-3-2-5-13(7-8)11(17)12-9(4-6-14)10(15)16/h3,9,14H,2,4-7H2,1H3,(H,12,17)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid?
(2S)-4-hydroxy-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid has a molecular weight of 242.27 g/mol, XLogP of 0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 106316101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).