(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-(methylamino)acetyl]amino]hexanoic acid;hydrochloride

C13H20ClN3O5 — CID 72713182

IUPAC(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-(methylamino)acetyl]amino]hexanoic acid;hydrochloride
SMILESCNCC(=O)N[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)O.Cl
InChIInChI=1S/C13H19N3O5.ClH/c1-14-8-10(17)15-9(13(20)21)4-2-3-7-16-11(18)5-6-12(16)19;/h5-6,9,14H,2-4,7-8H2,1H3,(H,15,17)(H,20,21);1H/t9-;/m0./s1
InChIKeyCCDQELZHSFTBNT-FVGYRXGTSA-N
MW333.77 g/mol
LogP-0.71
Rot. Bonds9

About (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-(methylamino)acetyl]amino]hexanoic acid;hydrochloride

(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-(methylamino)acetyl]amino]hexanoic acid;hydrochloride (PubChem CID 72713182) has the molecular formula C13H20ClN3O5 and a molecular weight of 333.77 g/mol. Its IUPAC name is (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-(methylamino)acetyl]amino]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-(methylamino)acetyl]amino]hexanoic acid;hydrochloride
PubChem CID72713182
Molecular FormulaC13H20ClN3O5
Molecular Weight333.77 g/mol
Exact Mass333.11
IUPAC Name(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-(methylamino)acetyl]amino]hexanoic acid;hydrochloride
SMILESCNCC(=O)N[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)O.Cl
InChIInChI=1S/C13H19N3O5.ClH/c1-14-8-10(17)15-9(13(20)21)4-2-3-7-16-11(18)5-6-12(16)19;/h5-6,9,14H,2-4,7-8H2,1H3,(H,15,17)(H,20,21);1H/t9-;/m0./s1
InChIKeyCCDQELZHSFTBNT-FVGYRXGTSA-N
XLogP-0.71
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 5-0.71
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'}

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Related Compounds

(2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 149461686
6-(2,5-dioxopyrrol-1-yl)-2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 155286869
(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 69465675
5-(2,5-dioxopyrrol-1-yl)-2-methylpentanoic acid
CID 104683053
6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
CID 176610853
(2R)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
CID 140938922
(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[(3-(131I)iodobenzoyl)amino]acetyl]amino]hexanoic acid
CID 10720684
5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane
CID 156647066
(2S)-6-azido-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 156694813
(2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 68984781
6-(2,5-dioxopyrrol-1-yl)-2-methylhexanamide
CID 68727226
(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[4-[(3-iodobenzoyl)amino]butanoylamino]hexanoic acid
CID 72713622

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-(methylamino)acetyl]amino]hexanoic acid;hydrochloride?
The IUPAC name of (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-(methylamino)acetyl]amino]hexanoic acid;hydrochloride (CID 72713182) is (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-(methylamino)acetyl]amino]hexanoic acid;hydrochloride.
What is the SMILES notation for (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-(methylamino)acetyl]amino]hexanoic acid;hydrochloride?
The canonical SMILES for (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-(methylamino)acetyl]amino]hexanoic acid;hydrochloride is CNCC(=O)N[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)O.Cl.
What is the InChIKey of (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-(methylamino)acetyl]amino]hexanoic acid;hydrochloride?
The InChIKey is CCDQELZHSFTBNT-FVGYRXGTSA-N. The full InChI is InChI=1S/C13H19N3O5.ClH/c1-14-8-10(17)15-9(13(20)21)4-2-3-7-16-11(18)5-6-12(16)19;/h5-6,9,14H,2-4,7-8H2,1H3,(H,15,17)(H,20,21);1H/t9-;/m0./s1.
What are the key properties of (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-(methylamino)acetyl]amino]hexanoic acid;hydrochloride?
(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-(methylamino)acetyl]amino]hexanoic acid;hydrochloride has a molecular weight of 333.77 g/mol, XLogP of -0.71, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-(methylamino)acetyl]amino]hexanoic acid;hydrochloride is sourced from PubChem (CID 72713182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).