(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

C14H21N3O8 — CID 71727918

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
SMILESN[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C14H21N3O8/c15-7(6-11(20)21)12(22)16-8(3-4-10(18)19)13(23)17-5-1-2-9(17)14(24)25/h7-9H,1-6,15H2,(H,16,22)(H,18,19)(H,20,21)(H,24,25)/t7-,8-,9-/m0/s1
InChIKeyZEDBMCPXPIYJLW-CIUDSAMLSA-N
MW359.34 g/mol
LogP-1.79
Rot. Bonds9

About (2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 71727918) has the molecular formula C14H21N3O8 and a molecular weight of 359.34 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID71727918
Molecular FormulaC14H21N3O8
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
SMILESN[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C14H21N3O8/c15-7(6-11(20)21)12(22)16-8(3-4-10(18)19)13(23)17-5-1-2-9(17)14(24)25/h7-9H,1-6,15H2,(H,16,22)(H,18,19)(H,20,21)(H,24,25)/t7-,8-,9-/m0/s1
InChIKeyZEDBMCPXPIYJLW-CIUDSAMLSA-N
XLogP-1.79
TPSA187.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 5-1.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18248214
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18254200
1-[5-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18249033
1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18263366
1-[4-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18247357
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18248015
(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 175900535
(2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 145454372
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 18248534
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 16718991
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18248893
1-[4-carboxy-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 18303615

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid (CID 71727918) is (2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid is N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZEDBMCPXPIYJLW-CIUDSAMLSA-N. The full InChI is InChI=1S/C14H21N3O8/c15-7(6-11(20)21)12(22)16-8(3-4-10(18)19)13(23)17-5-1-2-9(17)14(24)25/h7-9H,1-6,15H2,(H,16,22)(H,18,19)(H,20,21)(H,24,25)/t7-,8-,9-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 359.34 g/mol, XLogP of -1.79, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71727918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).