2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoic acid

C14H19N3O6 — CID 155586146

IUPAC2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoic acid
SMILESCC(NC(=O)[C@@H](NC(=O)CN1C(=O)C=CC1=O)C(C)C)C(=O)O
InChIInChI=1S/C14H19N3O6/c1-7(2)12(13(21)15-8(3)14(22)23)16-9(18)6-17-10(19)4-5-11(17)20/h4-5,7-8,12H,6H2,1-3H3,(H,15,21)(H,16,18)(H,22,23)/t8?,12-/m0/s1
InChIKeySCZXOUJYVZYANT-MYIOLCAUSA-N
MW325.32 g/mol
LogP-1.36
Rot. Bonds7

About 2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoic acid

2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoic acid (PubChem CID 155586146) has the molecular formula C14H19N3O6 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoic acid
PubChem CID155586146
Molecular FormulaC14H19N3O6
Molecular Weight325.32 g/mol
Exact Mass325.13
IUPAC Name2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoic acid
SMILESCC(NC(=O)[C@@H](NC(=O)CN1C(=O)C=CC1=O)C(C)C)C(=O)O
InChIInChI=1S/C14H19N3O6/c1-7(2)12(13(21)15-8(3)14(22)23)16-9(18)6-17-10(19)4-5-11(17)20/h4-5,7-8,12H,6H2,1-3H3,(H,15,21)(H,16,18)(H,22,23)/t8?,12-/m0/s1
InChIKeySCZXOUJYVZYANT-MYIOLCAUSA-N
XLogP-1.36
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,3-dimethylbutanamide
CID 164902005
2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
CID 164901946
(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N-[(2S)-1-[4-(iodomethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 176883794
2-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 87405364
(2S)-2-[[(2S)-2-[[(2S,3S)-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid
CID 162720753
N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
CID 142599415
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide
CID 155702299
4-amino-2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-4-oxobutanoic acid
CID 175377937
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]hexanamide;ethane;molecular hydrogen
CID 145323277
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 156842075
(2R)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoic acid
CID 169179364
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 18487868

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The IUPAC name of 2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoic acid (CID 155586146) is 2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoic acid is CC(NC(=O)[C@@H](NC(=O)CN1C(=O)C=CC1=O)C(C)C)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The InChIKey is SCZXOUJYVZYANT-MYIOLCAUSA-N. The full InChI is InChI=1S/C14H19N3O6/c1-7(2)12(13(21)15-8(3)14(22)23)16-9(18)6-17-10(19)4-5-11(17)20/h4-5,7-8,12H,6H2,1-3H3,(H,15,21)(H,16,18)(H,22,23)/t8?,12-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoic acid?
2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 325.32 g/mol, XLogP of -1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 155586146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).