(2S)-2-[[(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid

C15H28N4O5 — CID 118063861

IUPAC(2S)-2-[[(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)[C@H](NC(=O)[C@H]1CCCN1C(=O)C(N)CCCCN)C(=O)O
InChIInChI=1S/C15H28N4O5/c1-9(20)12(15(23)24)18-13(21)11-6-4-8-19(11)14(22)10(17)5-2-3-7-16/h9-12,20H,2-8,16-17H2,1H3,(H,18,21)(H,23,24)/t9?,10?,11-,12+/m1/s1
InChIKeyLOGFVTREOLYCPF-HCWSGVFWSA-N
MW344.41 g/mol
LogP-1.62
Rot. Bonds9

About (2S)-2-[[(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid

(2S)-2-[[(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 118063861) has the molecular formula C15H28N4O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (2S)-2-[[(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
PubChem CID118063861
Molecular FormulaC15H28N4O5
Molecular Weight344.41 g/mol
Exact Mass344.21
IUPAC Name(2S)-2-[[(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)[C@H](NC(=O)[C@H]1CCCN1C(=O)C(N)CCCCN)C(=O)O
InChIInChI=1S/C15H28N4O5/c1-9(20)12(15(23)24)18-13(21)11-6-4-8-19(11)14(22)10(17)5-2-3-7-16/h9-12,20H,2-8,16-17H2,1H3,(H,18,21)(H,23,24)/t9?,10?,11-,12+/m1/s1
InChIKeyLOGFVTREOLYCPF-HCWSGVFWSA-N
XLogP-1.62
TPSA158.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 5-1.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2R)-1-[(2R)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 129360038
5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304585
(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 90472143
(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 10005024
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18308241
(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid
CID 71404026
2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18308545
(4S)-5-[[(2S,3R)-1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 175724740
2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18232494
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 102236985
2-[[1-[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18306943
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 18307929

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid (CID 118063861) is (2S)-2-[[(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid is CC(O)[C@H](NC(=O)[C@H]1CCCN1C(=O)C(N)CCCCN)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?
The InChIKey is LOGFVTREOLYCPF-HCWSGVFWSA-N. The full InChI is InChI=1S/C15H28N4O5/c1-9(20)12(15(23)24)18-13(21)11-6-4-8-19(11)14(22)10(17)5-2-3-7-16/h9-12,20H,2-8,16-17H2,1H3,(H,18,21)(H,23,24)/t9?,10?,11-,12+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?
(2S)-2-[[(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 344.41 g/mol, XLogP of -1.62, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 118063861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).