(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-6-aminohexanoic acid

C15H21N3O5 — CID 141307771

IUPAC(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-6-aminohexanoic acid
SMILESCC(=O)c1cccn(CC(=O)N[C@@H](CCCCN)C(=O)O)c1=O
InChIInChI=1S/C15H21N3O5/c1-10(19)11-5-4-8-18(14(11)21)9-13(20)17-12(15(22)23)6-2-3-7-16/h4-5,8,12H,2-3,6-7,9,16H2,1H3,(H,17,20)(H,22,23)/t12-/m0/s1
InChIKeyXQSSPEVEFUGBIA-LBPRGKRZSA-N
MW323.35 g/mol
LogP-0.25
Rot. Bonds9

About (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-6-aminohexanoic acid

(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-6-aminohexanoic acid (PubChem CID 141307771) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-6-aminohexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-6-aminohexanoic acid
PubChem CID141307771
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-6-aminohexanoic acid
SMILESCC(=O)c1cccn(CC(=O)N[C@@H](CCCCN)C(=O)O)c1=O
InChIInChI=1S/C15H21N3O5/c1-10(19)11-5-4-8-18(14(11)21)9-13(20)17-12(15(22)23)6-2-3-7-16/h4-5,8,12H,2-3,6-7,9,16H2,1H3,(H,17,20)(H,22,23)/t12-/m0/s1
InChIKeyXQSSPEVEFUGBIA-LBPRGKRZSA-N
XLogP-0.25
TPSA131.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Aminopropanoylamino)-6-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)hexanoic acid
CID 56847355
(2S)-6-amino-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,6-dihydro-3H-1-benzazepin-3-yl]amino]hexanoic acid
CID 70397893
(2S)-2-amino-6-[[(2E,4E)-2,5-dimethyl-6-oxohepta-2,4-dienoyl]amino]hexanoic acid
CID 89083103
(2S)-2,6-bis[(2-oxo-1H-pyridine-3-carbonyl)amino]hexanoic acid
CID 122661848
(5E,6E)-2-acetamido-6-amino-5-ethylidene-4-oxonona-6,8-dienoic acid
CID 132192368
(5E,6E)-2-acetamido-6-amino-4-oxo-5-prop-2-enylidenenona-6,8-dienoic acid
CID 135141018
(E,5E)-2-acetamido-6-amino-5-ethylidene-4-oxooct-6-enoic acid
CID 138644192
(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoic acid
CID 141307772
(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]pentanedioic acid
CID 141307774
(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid
CID 141307778
(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 141307779
(2S,3S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylpentanoic acid
CID 141307784

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-6-aminohexanoic acid?
The IUPAC name of (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-6-aminohexanoic acid (CID 141307771) is (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-6-aminohexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-6-aminohexanoic acid?
The canonical SMILES for (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-6-aminohexanoic acid is CC(=O)c1cccn(CC(=O)N[C@@H](CCCCN)C(=O)O)c1=O.
What is the InChIKey of (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-6-aminohexanoic acid?
The InChIKey is XQSSPEVEFUGBIA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-10(19)11-5-4-8-18(14(11)21)9-13(20)17-12(15(22)23)6-2-3-7-16/h4-5,8,12H,2-3,6-7,9,16H2,1H3,(H,17,20)(H,22,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-6-aminohexanoic acid?
(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-6-aminohexanoic acid has a molecular weight of 323.35 g/mol, XLogP of -0.25, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-6-aminohexanoic acid is sourced from PubChem (CID 141307771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).