1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C18H30N4O7 — CID 22700186

IUPAC1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C18H30N4O7/c1-9(2)14(21-15(25)11(19)6-7-13(23)24)16(26)20-10(3)17(27)22-8-4-5-12(22)18(28)29/h9-12,14H,4-8,19H2,1-3H3,(H,20,26)(H,21,25)(H,23,24)(H,28,29)
InChIKeyKXGRWCFCOGEKJF-UHFFFAOYSA-N
MW414.46 g/mol
LogP-1.10
Rot. Bonds10

About 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 22700186) has the molecular formula C18H30N4O7 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID22700186
Molecular FormulaC18H30N4O7
Molecular Weight414.46 g/mol
Exact Mass414.21
IUPAC Name1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C18H30N4O7/c1-9(2)14(21-15(25)11(19)6-7-13(23)24)16(26)20-10(3)17(27)22-8-4-5-12(22)18(28)29/h9-12,14H,4-8,19H2,1-3H3,(H,20,26)(H,21,25)(H,23,24)(H,28,29)
InChIKeyKXGRWCFCOGEKJF-UHFFFAOYSA-N
XLogP-1.10
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 5-1.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18254200
1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22659671
1-[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18484488
1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18484688
(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 46868962
1-[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18262534
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 22700206
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18248893
1-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18310234
1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18482768
4-amino-5-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262749
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18265643

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 22700186) is 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CC(NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KXGRWCFCOGEKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O7/c1-9(2)14(21-15(25)11(19)6-7-13(23)24)16(26)20-10(3)17(27)22-8-4-5-12(22)18(28)29/h9-12,14H,4-8,19H2,1-3H3,(H,20,26)(H,21,25)(H,23,24)(H,28,29).
What are the key properties of 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 414.46 g/mol, XLogP of -1.10, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22700186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).