2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

C16H28N4O5 — CID 18235648

IUPAC2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C1CCCN1C(=O)CNC(=O)C(C)N)C(=O)O
InChIInChI=1S/C16H28N4O5/c1-4-9(2)13(16(24)25)19-15(23)11-6-5-7-20(11)12(21)8-18-14(22)10(3)17/h9-11,13H,4-8,17H2,1-3H3,(H,18,22)(H,19,23)(H,24,25)
InChIKeyHEMOEJHEODSASX-UHFFFAOYSA-N
MW356.42 g/mol
LogP-0.94
Rot. Bonds8

About 2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 18235648) has the molecular formula C16H28N4O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
PubChem CID18235648
Molecular FormulaC16H28N4O5
Molecular Weight356.42 g/mol
Exact Mass356.21
IUPAC Name2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C1CCCN1C(=O)CNC(=O)C(C)N)C(=O)O
InChIInChI=1S/C16H28N4O5/c1-4-9(2)13(16(24)25)19-15(23)11-6-5-7-20(11)12(21)8-18-14(22)10(3)17/h9-11,13H,4-8,17H2,1-3H3,(H,18,22)(H,19,23)(H,24,25)
InChIKeyHEMOEJHEODSASX-UHFFFAOYSA-N
XLogP-0.94
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-[[(2S)-1-[2-(tert-butylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 67058654
(2S,3S)-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 175724118
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18490438
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 22655170
1-[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 119042843
(2S)-1-[2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 10369929
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 19945130
4-amino-5-[[2-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265528
2-[[1-[6-amino-2-(2-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18237227
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18751013
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18300126
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18742888

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (CID 18235648) is 2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C1CCCN1C(=O)CNC(=O)C(C)N)C(=O)O.
What is the InChIKey of 2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is HEMOEJHEODSASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O5/c1-4-9(2)13(16(24)25)19-15(23)11-6-5-7-20(11)12(21)8-18-14(22)10(3)17/h9-11,13H,4-8,17H2,1-3H3,(H,18,22)(H,19,23)(H,24,25).
What are the key properties of 2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 356.42 g/mol, XLogP of -0.94, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18235648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).