2-[[(2S)-6-amino-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid

C13H24N4O5 — CID 175696816

IUPAC2-[[(2S)-6-amino-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid
SMILESNCCCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)NCC(=O)O
InChIInChI=1S/C13H24N4O5/c14-4-2-1-3-9(12(21)16-7-11(19)20)17-13(22)10-5-8(18)6-15-10/h8-10,15,18H,1-7,14H2,(H,16,21)(H,17,22)(H,19,20)/t8-,9+,10+/m1/s1
InChIKeyDGSXBMJMVMDURK-UTLUCORTSA-N
MW316.36 g/mol
LogP-2.48
Rot. Bonds9

About 2-[[(2S)-6-amino-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid

2-[[(2S)-6-amino-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid (PubChem CID 175696816) has the molecular formula C13H24N4O5 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[[(2S)-6-amino-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-6-amino-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid
PubChem CID175696816
Molecular FormulaC13H24N4O5
Molecular Weight316.36 g/mol
Exact Mass316.17
IUPAC Name2-[[(2S)-6-amino-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid
SMILESNCCCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)NCC(=O)O
InChIInChI=1S/C13H24N4O5/c14-4-2-1-3-9(12(21)16-7-11(19)20)17-13(22)10-5-8(18)6-15-10/h8-10,15,18H,1-7,14H2,(H,16,21)(H,17,22)(H,19,20)/t8-,9+,10+/m1/s1
InChIKeyDGSXBMJMVMDURK-UTLUCORTSA-N
XLogP-2.48
TPSA153.78 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.36
LogP ≤ 5-2.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-6-amino-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid
CID 92860822
2-[[2-[[5-amino-2-[[2-[[(4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 146561151
2-aminobutanedioic acid;6-amino-2-(hydroxyamino)hexanoic acid;4-hydroxypyrrolidine-2-carboxylic acid
CID 174439322
2-[[6-amino-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]acetic acid
CID 18232429
2-[(4-hydroxypyrrolidine-2-carbonyl)amino]-4-methoxybutanoic acid
CID 62478644
2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetic acid
CID 18223443
(2S)-6-amino-2-[[(2S)-6-amino-2-(pyrrolidine-2-carbonylamino)hexanoyl]amino]hexanoic acid
CID 67743849
(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 175618585
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]acetic acid
CID 18238756
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoic acid;hydrobromide
CID 67743850
(2S)-6-amino-2-[[(2S)-6-amino-2-(pyrrolidine-2-carbonylamino)hexanoyl]amino]hexanoic acid;hydrobromide
CID 67743848
2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]hexanoyl]amino]acetic acid
CID 22655098

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-6-amino-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-6-amino-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid (CID 175696816) is 2-[[(2S)-6-amino-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-6-amino-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-6-amino-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid is NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-6-amino-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid?
The InChIKey is DGSXBMJMVMDURK-UTLUCORTSA-N. The full InChI is InChI=1S/C13H24N4O5/c14-4-2-1-3-9(12(21)16-7-11(19)20)17-13(22)10-5-8(18)6-15-10/h8-10,15,18H,1-7,14H2,(H,16,21)(H,17,22)(H,19,20)/t8-,9+,10+/m1/s1.
What are the key properties of 2-[[(2S)-6-amino-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid?
2-[[(2S)-6-amino-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid has a molecular weight of 316.36 g/mol, XLogP of -2.48, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-6-amino-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid is sourced from PubChem (CID 175696816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).