(2S)-6-amino-2-[[(2S)-1-(2-aminoacetyl)-2-methylpyrrolidine-2-carbonyl]amino]hexanoic acid

C14H26N4O4 — CID 127036032

IUPAC(2S)-6-amino-2-[[(2S)-1-(2-aminoacetyl)-2-methylpyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESC[C@@]1(C(=O)N[C@@H](CCCCN)C(=O)O)CCCN1C(=O)CN
InChIInChI=1S/C14H26N4O4/c1-14(6-4-8-18(14)11(19)9-16)13(22)17-10(12(20)21)5-2-3-7-15/h10H,2-9,15-16H2,1H3,(H,17,22)(H,20,21)/t10-,14-/m0/s1
InChIKeyXABSGSYVGBJPSY-HZMBPMFUSA-N
MW314.39 g/mol
LogP-0.98
Rot. Bonds8

About (2S)-6-amino-2-[[(2S)-1-(2-aminoacetyl)-2-methylpyrrolidine-2-carbonyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-1-(2-aminoacetyl)-2-methylpyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 127036032) has the molecular formula C14H26N4O4 and a molecular weight of 314.39 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-1-(2-aminoacetyl)-2-methylpyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-1-(2-aminoacetyl)-2-methylpyrrolidine-2-carbonyl]amino]hexanoic acid
PubChem CID127036032
Molecular FormulaC14H26N4O4
Molecular Weight314.39 g/mol
Exact Mass314.20
IUPAC Name(2S)-6-amino-2-[[(2S)-1-(2-aminoacetyl)-2-methylpyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESC[C@@]1(C(=O)N[C@@H](CCCCN)C(=O)O)CCCN1C(=O)CN
InChIInChI=1S/C14H26N4O4/c1-14(6-4-8-18(14)11(19)9-16)13(22)17-10(12(20)21)5-2-3-7-15/h10H,2-9,15-16H2,1H3,(H,17,22)(H,20,21)/t10-,14-/m0/s1
InChIKeyXABSGSYVGBJPSY-HZMBPMFUSA-N
XLogP-0.98
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 5-0.98
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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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-1-(2-aminoacetyl)-2-methylpyrrolidine-2-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-1-(2-aminoacetyl)-2-methylpyrrolidine-2-carbonyl]amino]hexanoic acid (CID 127036032) is (2S)-6-amino-2-[[(2S)-1-(2-aminoacetyl)-2-methylpyrrolidine-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-1-(2-aminoacetyl)-2-methylpyrrolidine-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-1-(2-aminoacetyl)-2-methylpyrrolidine-2-carbonyl]amino]hexanoic acid is C[C@@]1(C(=O)N[C@@H](CCCCN)C(=O)O)CCCN1C(=O)CN.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-1-(2-aminoacetyl)-2-methylpyrrolidine-2-carbonyl]amino]hexanoic acid?
The InChIKey is XABSGSYVGBJPSY-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H26N4O4/c1-14(6-4-8-18(14)11(19)9-16)13(22)17-10(12(20)21)5-2-3-7-15/h10H,2-9,15-16H2,1H3,(H,17,22)(H,20,21)/t10-,14-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-1-(2-aminoacetyl)-2-methylpyrrolidine-2-carbonyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-1-(2-aminoacetyl)-2-methylpyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 314.39 g/mol, XLogP of -0.98, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-1-(2-aminoacetyl)-2-methylpyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 127036032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).