(2S)-2-[[(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

C16H27N3O6 — CID 142945754

IUPAC(2S)-2-[[(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESCCCCNCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C16H27N3O6/c1-2-3-8-17-10-13(20)19-9-4-5-12(19)15(23)18-11(16(24)25)6-7-14(21)22/h11-12,17H,2-10H2,1H3,(H,18,23)(H,21,22)(H,24,25)/t11-,12-/m0/s1
InChIKeyCPIDAYZZGJVHTH-RYUDHWBXSA-N
MW357.41 g/mol
LogP-0.20
Rot. Bonds11

About (2S)-2-[[(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 142945754) has the molecular formula C16H27N3O6 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
PubChem CID142945754
Molecular FormulaC16H27N3O6
Molecular Weight357.41 g/mol
Exact Mass357.19
IUPAC Name(2S)-2-[[(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESCCCCNCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C16H27N3O6/c1-2-3-8-17-10-13(20)19-9-4-5-12(19)15(23)18-11(16(24)25)6-7-14(21)22/h11-12,17H,2-10H2,1H3,(H,18,23)(H,21,22)(H,24,25)/t11-,12-/m0/s1
InChIKeyCPIDAYZZGJVHTH-RYUDHWBXSA-N
XLogP-0.20
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 11714019
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18748177
(2R)-2-[[(2S)-1-butanoylpiperidine-2-carbonyl]amino]pentanoic acid
CID 97338754
(2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 175706142
5-[2-(methylamino)ethylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoic acid
CID 149390976
2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18221870
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-butylpentanedioic acid
CID 67061894
5-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18490348
(4S)-4-amino-5-[[2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 175773394
2-[[1-[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 19437692
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18293696
tert-butyl (2R)-1-[2-(butylamino)acetyl]pyrrolidine-2-carboxylate
CID 54275952

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 142945754) is (2S)-2-[[(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is CCCCNCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is CPIDAYZZGJVHTH-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H27N3O6/c1-2-3-8-17-10-13(20)19-9-4-5-12(19)15(23)18-11(16(24)25)6-7-14(21)22/h11-12,17H,2-10H2,1H3,(H,18,23)(H,21,22)(H,24,25)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 357.41 g/mol, XLogP of -0.20, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 142945754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).