(2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid

C15H20N6O6 — CID 59248166

IUPAC(2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
SMILES[N-]=[N+]=NCC(=O)NCCCC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C15H20N6O6/c16-20-18-9-12(23)17-7-2-1-3-10(15(26)27)19-11(22)6-8-21-13(24)4-5-14(21)25/h4-5,10H,1-3,6-9H2,(H,17,23)(H,19,22)(H,26,27)/t10-/m0/s1
InChIKeyMZKCHVVVSCKBEX-JTQLQIEISA-N
MW380.36 g/mol
LogP-0.53
Rot. Bonds12

About (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid

(2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid (PubChem CID 59248166) has the molecular formula C15H20N6O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
PubChem CID59248166
Molecular FormulaC15H20N6O6
Molecular Weight380.36 g/mol
Exact Mass380.14
IUPAC Name(2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
SMILES[N-]=[N+]=NCC(=O)NCCCC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C15H20N6O6/c16-20-18-9-12(23)17-7-2-1-3-10(15(26)27)19-11(22)6-8-21-13(24)4-5-14(21)25/h4-5,10H,1-3,6-9H2,(H,17,23)(H,19,22)(H,26,27)/t10-/m0/s1
InChIKeyMZKCHVVVSCKBEX-JTQLQIEISA-N
XLogP-0.53
TPSA181.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 14741041
2-Amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 57885144
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
2-[(2-Aminoacetyl)amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid;2,2,2-trifluoroacetic acid
CID 156171404
(2S)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 175290400
(2R)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 175290419
2-acetamido-6-(5-oxo-2H-pyrrol-1-yl)hexanoic acid
CID 90826157
r-2-Acetylamino-6-(2,5-dihydro-2-oxo-1h-pyrrol-1-yl)-1-hexanoic acid
CID 132275741
Hemoglobin Crosfumaril (Bovine)
CID 86278351
2-[Bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 10054751
(2S)-2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoic acid
CID 10513405

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?
The IUPAC name of (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid (CID 59248166) is (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid is [N-]=[N+]=NCC(=O)NCCCC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?
The InChIKey is MZKCHVVVSCKBEX-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20N6O6/c16-20-18-9-12(23)17-7-2-1-3-10(15(26)27)19-11(22)6-8-21-13(24)4-5-14(21)25/h4-5,10H,1-3,6-9H2,(H,17,23)(H,19,22)(H,26,27)/t10-/m0/s1.
What are the key properties of (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?
(2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid has a molecular weight of 380.36 g/mol, XLogP of -0.53, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid is sourced from PubChem (CID 59248166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).