(2R,3S)-1-amino-4-(3-aminopropylamino)butane-2,3-diol

C7H19N3O2 — CID 11066068

IUPAC(2R,3S)-1-amino-4-(3-aminopropylamino)butane-2,3-diol
SMILESNCCCNC[C@H](O)[C@H](O)CN
InChIInChI=1S/C7H19N3O2/c8-2-1-3-10-5-7(12)6(11)4-9/h6-7,10-12H,1-5,8-9H2/t6-,7+/m1/s1
InChIKeyCDBQKGZLMQISHM-RQJHMYQMSA-N
MW177.25 g/mol
LogP-2.39
Rot. Bonds7

About (2R,3S)-1-amino-4-(3-aminopropylamino)butane-2,3-diol

(2R,3S)-1-amino-4-(3-aminopropylamino)butane-2,3-diol (PubChem CID 11066068) has the molecular formula C7H19N3O2 and a molecular weight of 177.25 g/mol. Its IUPAC name is (2R,3S)-1-amino-4-(3-aminopropylamino)butane-2,3-diol.

Molecular Properties

Compound Name(2R,3S)-1-amino-4-(3-aminopropylamino)butane-2,3-diol
PubChem CID11066068
Molecular FormulaC7H19N3O2
Molecular Weight177.25 g/mol
Exact Mass177.15
IUPAC Name(2R,3S)-1-amino-4-(3-aminopropylamino)butane-2,3-diol
SMILESNCCCNC[C@H](O)[C@H](O)CN
InChIInChI=1S/C7H19N3O2/c8-2-1-3-10-5-7(12)6(11)4-9/h6-7,10-12H,1-5,8-9H2/t6-,7+/m1/s1
InChIKeyCDBQKGZLMQISHM-RQJHMYQMSA-N
XLogP-2.39
TPSA104.53 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 5-2.39
H-Bond Donors ≤ 55
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 (2R,3S)-1-amino-4-(3-aminopropylamino)butane-2,3-diol?
The IUPAC name of (2R,3S)-1-amino-4-(3-aminopropylamino)butane-2,3-diol (CID 11066068) is (2R,3S)-1-amino-4-(3-aminopropylamino)butane-2,3-diol.
What is the SMILES notation for (2R,3S)-1-amino-4-(3-aminopropylamino)butane-2,3-diol?
The canonical SMILES for (2R,3S)-1-amino-4-(3-aminopropylamino)butane-2,3-diol is NCCCNC[C@H](O)[C@H](O)CN.
What is the InChIKey of (2R,3S)-1-amino-4-(3-aminopropylamino)butane-2,3-diol?
The InChIKey is CDBQKGZLMQISHM-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H19N3O2/c8-2-1-3-10-5-7(12)6(11)4-9/h6-7,10-12H,1-5,8-9H2/t6-,7+/m1/s1.
What are the key properties of (2R,3S)-1-amino-4-(3-aminopropylamino)butane-2,3-diol?
(2R,3S)-1-amino-4-(3-aminopropylamino)butane-2,3-diol has a molecular weight of 177.25 g/mol, XLogP of -2.39, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-amino-4-(3-aminopropylamino)butane-2,3-diol is sourced from PubChem (CID 11066068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).