(2S,4R)-2-amino-4-[3-(dimethylamino)-3-oxopropyl]pentanedioic acid

C10H18N2O5 — CID 71574745

IUPAC(2S,4R)-2-amino-4-[3-(dimethylamino)-3-oxopropyl]pentanedioic acid
SMILESCN(C)C(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O5/c1-12(2)8(13)4-3-6(9(14)15)5-7(11)10(16)17/h6-7H,3-5,11H2,1-2H3,(H,14,15)(H,16,17)/t6-,7+/m1/s1
InChIKeyFIIQKOKSTDBCFV-RQJHMYQMSA-N
MW246.26 g/mol
LogP-0.64
Rot. Bonds7

About (2S,4R)-2-amino-4-[3-(dimethylamino)-3-oxopropyl]pentanedioic acid

(2S,4R)-2-amino-4-[3-(dimethylamino)-3-oxopropyl]pentanedioic acid (PubChem CID 71574745) has the molecular formula C10H18N2O5 and a molecular weight of 246.26 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-[3-(dimethylamino)-3-oxopropyl]pentanedioic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-4-[3-(dimethylamino)-3-oxopropyl]pentanedioic acid
PubChem CID71574745
Molecular FormulaC10H18N2O5
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name(2S,4R)-2-amino-4-[3-(dimethylamino)-3-oxopropyl]pentanedioic acid
SMILESCN(C)C(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O5/c1-12(2)8(13)4-3-6(9(14)15)5-7(11)10(16)17/h6-7H,3-5,11H2,1-2H3,(H,14,15)(H,16,17)/t6-,7+/m1/s1
InChIKeyFIIQKOKSTDBCFV-RQJHMYQMSA-N
XLogP-0.64
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-amino-4-[3-(dimethylamino)-3-oxopropyl]pentanedioic acid?
The IUPAC name of (2S,4R)-2-amino-4-[3-(dimethylamino)-3-oxopropyl]pentanedioic acid (CID 71574745) is (2S,4R)-2-amino-4-[3-(dimethylamino)-3-oxopropyl]pentanedioic acid.
What is the SMILES notation for (2S,4R)-2-amino-4-[3-(dimethylamino)-3-oxopropyl]pentanedioic acid?
The canonical SMILES for (2S,4R)-2-amino-4-[3-(dimethylamino)-3-oxopropyl]pentanedioic acid is CN(C)C(=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-(dimethylamino)-3-oxopropyl]pentanedioic acid?
The InChIKey is FIIQKOKSTDBCFV-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H18N2O5/c1-12(2)8(13)4-3-6(9(14)15)5-7(11)10(16)17/h6-7H,3-5,11H2,1-2H3,(H,14,15)(H,16,17)/t6-,7+/m1/s1.
What are the key properties of (2S,4R)-2-amino-4-[3-(dimethylamino)-3-oxopropyl]pentanedioic acid?
(2S,4R)-2-amino-4-[3-(dimethylamino)-3-oxopropyl]pentanedioic acid has a molecular weight of 246.26 g/mol, XLogP of -0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-amino-4-[3-(dimethylamino)-3-oxopropyl]pentanedioic acid is sourced from PubChem (CID 71574745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).