2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid

C16H28N4O7 — CID 18745392

IUPAC2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
SMILESCC(NC(=O)C(N)C(C)O)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C16H28N4O7/c1-7(18-14(24)11(17)8(2)21)15(25)20-6-4-5-10(20)13(23)19-12(9(3)22)16(26)27/h7-12,21-22H,4-6,17H2,1-3H3,(H,18,24)(H,19,23)(H,26,27)
InChIKeyVWYQTCFDHNQURK-UHFFFAOYSA-N
MW388.42 g/mol
LogP-2.86
Rot. Bonds8

About 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid

2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 18745392) has the molecular formula C16H28N4O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
PubChem CID18745392
Molecular FormulaC16H28N4O7
Molecular Weight388.42 g/mol
Exact Mass388.20
IUPAC Name2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
SMILESCC(NC(=O)C(N)C(C)O)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C16H28N4O7/c1-7(18-14(24)11(17)8(2)21)15(25)20-6-4-5-10(20)13(23)19-12(9(3)22)16(26)27/h7-12,21-22H,4-6,17H2,1-3H3,(H,18,24)(H,19,23)(H,26,27)
InChIKeyVWYQTCFDHNQURK-UHFFFAOYSA-N
XLogP-2.86
TPSA182.29 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.42
LogP ≤ 5-2.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

2-[[1-[2-(2-aminopropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18232874
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18751380
2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18232494
(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 175902548
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 19940471
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 175941092
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 10305959
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18500901
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18751083
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 18238450
(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 10290395
(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 10290390

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid (CID 18745392) is 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid is CC(NC(=O)C(N)C(C)O)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?
The InChIKey is VWYQTCFDHNQURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O7/c1-7(18-14(24)11(17)8(2)21)15(25)20-6-4-5-10(20)13(23)19-12(9(3)22)16(26)27/h7-12,21-22H,4-6,17H2,1-3H3,(H,18,24)(H,19,23)(H,26,27).
What are the key properties of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 388.42 g/mol, XLogP of -2.86, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18745392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).