(2S)-6-amino-2-[[(2S)-1-(hydroxymethyl)pyrrolidine-2-carbonyl]oxymethylamino]hexanoic acid

C13H25N3O5 — CID 67686404

IUPAC(2S)-6-amino-2-[[(2S)-1-(hydroxymethyl)pyrrolidine-2-carbonyl]oxymethylamino]hexanoic acid
SMILESNCCCC[C@H](NCOC(=O)[C@@H]1CCCN1CO)C(=O)O
InChIInChI=1S/C13H25N3O5/c14-6-2-1-4-10(12(18)19)15-8-21-13(20)11-5-3-7-16(11)9-17/h10-11,15,17H,1-9,14H2,(H,18,19)/t10-,11-/m0/s1
InChIKeyDMVMYNJPAZHPGN-QWRGUYRKSA-N
MW303.36 g/mol
LogP-0.93
Rot. Bonds10

About (2S)-6-amino-2-[[(2S)-1-(hydroxymethyl)pyrrolidine-2-carbonyl]oxymethylamino]hexanoic acid

(2S)-6-amino-2-[[(2S)-1-(hydroxymethyl)pyrrolidine-2-carbonyl]oxymethylamino]hexanoic acid (PubChem CID 67686404) has the molecular formula C13H25N3O5 and a molecular weight of 303.36 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-1-(hydroxymethyl)pyrrolidine-2-carbonyl]oxymethylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-1-(hydroxymethyl)pyrrolidine-2-carbonyl]oxymethylamino]hexanoic acid
PubChem CID67686404
Molecular FormulaC13H25N3O5
Molecular Weight303.36 g/mol
Exact Mass303.18
IUPAC Name(2S)-6-amino-2-[[(2S)-1-(hydroxymethyl)pyrrolidine-2-carbonyl]oxymethylamino]hexanoic acid
SMILESNCCCC[C@H](NCOC(=O)[C@@H]1CCCN1CO)C(=O)O
InChIInChI=1S/C13H25N3O5/c14-6-2-1-4-10(12(18)19)15-8-21-13(20)11-5-3-7-16(11)9-17/h10-11,15,17H,1-9,14H2,(H,18,19)/t10-,11-/m0/s1
InChIKeyDMVMYNJPAZHPGN-QWRGUYRKSA-N
XLogP-0.93
TPSA125.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-(hydroxymethylamino)hexanoic acid
CID 18519143
methyl 1-(3-aminopropyl)pyrrolidine-2-carboxylate
CID 15879442
6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18222957
(2S)-1-[(2S)-2-[[(1R)-10-amino-1-carboxydecyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 15927715
6-amino-2-(carboxymethylamino)hexanoic acid
CID 11680034
6-amino-2-(cyclopentylamino)hexanoic acid
CID 19080804
6-amino-2-[[1-[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18489354
6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18490490
(2S)-6-amino-2-(3,3-dihydroxypropylamino)hexanoic acid
CID 87855201
6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18220027
methyl 1-(5-aminopentyl)piperidine-2-carboxylate
CID 115533674
6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 18490315

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-1-(hydroxymethyl)pyrrolidine-2-carbonyl]oxymethylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-1-(hydroxymethyl)pyrrolidine-2-carbonyl]oxymethylamino]hexanoic acid (CID 67686404) is (2S)-6-amino-2-[[(2S)-1-(hydroxymethyl)pyrrolidine-2-carbonyl]oxymethylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-1-(hydroxymethyl)pyrrolidine-2-carbonyl]oxymethylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-1-(hydroxymethyl)pyrrolidine-2-carbonyl]oxymethylamino]hexanoic acid is NCCCC[C@H](NCOC(=O)[C@@H]1CCCN1CO)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-1-(hydroxymethyl)pyrrolidine-2-carbonyl]oxymethylamino]hexanoic acid?
The InChIKey is DMVMYNJPAZHPGN-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H25N3O5/c14-6-2-1-4-10(12(18)19)15-8-21-13(20)11-5-3-7-16(11)9-17/h10-11,15,17H,1-9,14H2,(H,18,19)/t10-,11-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-1-(hydroxymethyl)pyrrolidine-2-carbonyl]oxymethylamino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-1-(hydroxymethyl)pyrrolidine-2-carbonyl]oxymethylamino]hexanoic acid has a molecular weight of 303.36 g/mol, XLogP of -0.93, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-1-(hydroxymethyl)pyrrolidine-2-carbonyl]oxymethylamino]hexanoic acid is sourced from PubChem (CID 67686404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).