(2S)-5-amino-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-5-oxopentanoic acid

C11H17N3O4 — CID 104921466

IUPAC(2S)-5-amino-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)N1CC=CCC1)C(=O)O
InChIInChI=1S/C11H17N3O4/c12-9(15)5-4-8(10(16)17)13-11(18)14-6-2-1-3-7-14/h1-2,8H,3-7H2,(H2,12,15)(H,13,18)(H,16,17)/t8-/m0/s1
InChIKeyZRRCROFJOTUDTN-QMMMGPOBSA-N
MW255.27 g/mol
LogP-0.32
Rot. Bonds5

About (2S)-5-amino-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-5-oxopentanoic acid

(2S)-5-amino-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-5-oxopentanoic acid (PubChem CID 104921466) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is (2S)-5-amino-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-5-oxopentanoic acid
PubChem CID104921466
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name(2S)-5-amino-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)N1CC=CCC1)C(=O)O
InChIInChI=1S/C11H17N3O4/c12-9(15)5-4-8(10(16)17)13-11(18)14-6-2-1-3-7-14/h1-2,8H,3-7H2,(H2,12,15)(H,13,18)(H,16,17)/t8-/m0/s1
InChIKeyZRRCROFJOTUDTN-QMMMGPOBSA-N
XLogP-0.32
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.32
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

2-(3,6-dihydro-2H-pyridine-1-carbonylamino)pentanoic acid
CID 114411673
(2R)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)pentanoic acid
CID 107567733
2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid
CID 114411644
(2R)-5-amino-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107831204
(2S)-5-amino-2-[(4-aminopiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 61403013
(2R)-5-amino-2-[(3-aminopiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107830632
5-amino-2-[(4-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 61188573
5-amino-2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 62931188
(2S)-5-amino-2-[(3-ethylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 113418287
(2S)-5-amino-2-[(3-methoxypiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 102962992
(2R)-5-amino-2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-5-oxopentanoic acid
CID 107831161
5-amino-5-oxo-2-[(4-propylpiperazine-1-carbonyl)amino]pentanoic acid
CID 61188919

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-5-oxopentanoic acid (CID 104921466) is (2S)-5-amino-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)N1CC=CCC1)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-5-oxopentanoic acid?
The InChIKey is ZRRCROFJOTUDTN-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17N3O4/c12-9(15)5-4-8(10(16)17)13-11(18)14-6-2-1-3-7-14/h1-2,8H,3-7H2,(H2,12,15)(H,13,18)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-5-amino-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-5-oxopentanoic acid?
(2S)-5-amino-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-5-oxopentanoic acid has a molecular weight of 255.27 g/mol, XLogP of -0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-5-oxopentanoic acid is sourced from PubChem (CID 104921466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).