(2S,4R)-2-amino-4-[3-oxo-3-(propylamino)propyl]pentanedioic acid

C11H20N2O5 — CID 24905648

IUPAC(2S,4R)-2-amino-4-[3-oxo-3-(propylamino)propyl]pentanedioic acid
SMILESCCCNC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O5/c1-2-5-13-9(14)4-3-7(10(15)16)6-8(12)11(17)18/h7-8H,2-6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8+/m1/s1
InChIKeyWCFYSXVBDAPIFZ-SFYZADRCSA-N
MW260.29 g/mol
LogP-0.20
Rot. Bonds9

About (2S,4R)-2-amino-4-[3-oxo-3-(propylamino)propyl]pentanedioic acid

(2S,4R)-2-amino-4-[3-oxo-3-(propylamino)propyl]pentanedioic acid (PubChem CID 24905648) has the molecular formula C11H20N2O5 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-[3-oxo-3-(propylamino)propyl]pentanedioic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-4-[3-oxo-3-(propylamino)propyl]pentanedioic acid
PubChem CID24905648
Molecular FormulaC11H20N2O5
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name(2S,4R)-2-amino-4-[3-oxo-3-(propylamino)propyl]pentanedioic acid
SMILESCCCNC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O5/c1-2-5-13-9(14)4-3-7(10(15)16)6-8(12)11(17)18/h7-8H,2-6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8+/m1/s1
InChIKeyWCFYSXVBDAPIFZ-SFYZADRCSA-N
XLogP-0.20
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-amino-4-[3-oxo-3-(propylamino)propyl]pentanedioic acid?
The IUPAC name of (2S,4R)-2-amino-4-[3-oxo-3-(propylamino)propyl]pentanedioic acid (CID 24905648) is (2S,4R)-2-amino-4-[3-oxo-3-(propylamino)propyl]pentanedioic acid.
What is the SMILES notation for (2S,4R)-2-amino-4-[3-oxo-3-(propylamino)propyl]pentanedioic acid?
The canonical SMILES for (2S,4R)-2-amino-4-[3-oxo-3-(propylamino)propyl]pentanedioic acid is CCCNC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4R)-2-amino-4-[3-oxo-3-(propylamino)propyl]pentanedioic acid?
The InChIKey is WCFYSXVBDAPIFZ-SFYZADRCSA-N. The full InChI is InChI=1S/C11H20N2O5/c1-2-5-13-9(14)4-3-7(10(15)16)6-8(12)11(17)18/h7-8H,2-6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-2-amino-4-[3-oxo-3-(propylamino)propyl]pentanedioic acid?
(2S,4R)-2-amino-4-[3-oxo-3-(propylamino)propyl]pentanedioic acid has a molecular weight of 260.29 g/mol, XLogP of -0.20, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-amino-4-[3-oxo-3-(propylamino)propyl]pentanedioic acid is sourced from PubChem (CID 24905648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).