(2S)-6-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid

C14H21N3O5 — CID 20677112

IUPAC(2S)-6-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C14H21N3O5/c15-8-2-1-4-10(14(21)22)16-11(18)5-3-9-17-12(19)6-7-13(17)20/h6-7,10H,1-5,8-9,15H2,(H,16,18)(H,21,22)/t10-/m0/s1
InChIKeyBRBHXFPPVYGIMM-JTQLQIEISA-N
MW311.34 g/mol
LogP-0.61
Rot. Bonds10

About (2S)-6-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid

(2S)-6-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid (PubChem CID 20677112) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is (2S)-6-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
PubChem CID20677112
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Name(2S)-6-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C14H21N3O5/c15-8-2-1-4-10(14(21)22)16-11(18)5-3-9-17-12(19)6-7-13(17)20/h6-7,10H,1-5,8-9,15H2,(H,16,18)(H,21,22)/t10-/m0/s1
InChIKeyBRBHXFPPVYGIMM-JTQLQIEISA-N
XLogP-0.61
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid with MolForge

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Related Compounds

Acrylamidohexanoic acid
CID 22476910
(2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid
CID 71452150
H-Lys(crotonyl)-OH
CID 91811002
Maleimidocaproic acid
CID 22352954
Crotonyllysine
CID 22838750
Acryloyllysine
CID 53855319
(2S)-6-amino-2-(but-2-enoylamino)hexanoic acid
CID 54183329
2-Amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 57885144
Maleimidocaproyl valine
CID 66850554
(S)-6-Acrylamido-2-aminohexanoic acid
CID 11641210
N6-(3-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxopropyl)-L-lysine
CID 59776303
(2S)-2-[(2-aminoacetyl)amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid;2,2,2-trifluoroacetic acid
CID 156171402

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid (CID 20677112) is (2S)-6-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid is NCCCC[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid?
The InChIKey is BRBHXFPPVYGIMM-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21N3O5/c15-8-2-1-4-10(14(21)22)16-11(18)5-3-9-17-12(19)6-7-13(17)20/h6-7,10H,1-5,8-9,15H2,(H,16,18)(H,21,22)/t10-/m0/s1.
What are the key properties of (2S)-6-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid?
(2S)-6-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid has a molecular weight of 311.34 g/mol, XLogP of -0.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid is sourced from PubChem (CID 20677112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).