(2S)-2-amino-4-[2-(diethylamino)ethylamino]-4-oxobutanoic acid

C10H21N3O3 — CID 131886463

IUPAC(2S)-2-amino-4-[2-(diethylamino)ethylamino]-4-oxobutanoic acid
SMILESCCN(CC)CCNC(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C10H21N3O3/c1-3-13(4-2)6-5-12-9(14)7-8(11)10(15)16/h8H,3-7,11H2,1-2H3,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyJJHYJQLBROAGBV-QMMMGPOBSA-N
MW231.30 g/mol
LogP-0.75
Rot. Bonds8

About (2S)-2-amino-4-[2-(diethylamino)ethylamino]-4-oxobutanoic acid

(2S)-2-amino-4-[2-(diethylamino)ethylamino]-4-oxobutanoic acid (PubChem CID 131886463) has the molecular formula C10H21N3O3 and a molecular weight of 231.30 g/mol. Its IUPAC name is (2S)-2-amino-4-[2-(diethylamino)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[2-(diethylamino)ethylamino]-4-oxobutanoic acid
PubChem CID131886463
Molecular FormulaC10H21N3O3
Molecular Weight231.30 g/mol
Exact Mass231.16
IUPAC Name(2S)-2-amino-4-[2-(diethylamino)ethylamino]-4-oxobutanoic acid
SMILESCCN(CC)CCNC(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C10H21N3O3/c1-3-13(4-2)6-5-12-9(14)7-8(11)10(15)16/h8H,3-7,11H2,1-2H3,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyJJHYJQLBROAGBV-QMMMGPOBSA-N
XLogP-0.75
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-4-(octylamino)-4-oxobutanoic acid
CID 167206588
N-[2-(diethylamino)ethyl]-3,3-diphenylpropanamide
CID 59499353
2-amino-4-(4-methylpentylamino)-4-oxobutanoic acid
CID 115181137
2-(carbamoylamino)-N-[2-(diethylamino)ethyl]acetamide
CID 127518867
(2S)-2-amino-4-(hydroxymethylamino)-4-oxobutanoic acid
CID 87096185
N-[2-(diethylamino)ethyl]-2-(propan-2-ylamino)acetamide
CID 60843052
3-amino-N-[4-(diethylamino)butyl]-3-phenylpropanamide
CID 119953159
2-amino-3-[3-(diethylamino)propyl-ethylamino]propanoic acid
CID 102994758
(2S)-2-amino-6-(diethylamino)hexanoic acid
CID 53320301
(2S)-4-[2-(diethylamino)ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 114007114
(2S)-2-[2-(diethylamino)ethylcarbamoylamino]propanoic acid
CID 61184562
(2S)-2-amino-N-[2-(diethylamino)ethyl]-4-methylsulfanylbutanamide
CID 61148645

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[2-(diethylamino)ethylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[2-(diethylamino)ethylamino]-4-oxobutanoic acid (CID 131886463) is (2S)-2-amino-4-[2-(diethylamino)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[2-(diethylamino)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[2-(diethylamino)ethylamino]-4-oxobutanoic acid is CCN(CC)CCNC(=O)C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[2-(diethylamino)ethylamino]-4-oxobutanoic acid?
The InChIKey is JJHYJQLBROAGBV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H21N3O3/c1-3-13(4-2)6-5-12-9(14)7-8(11)10(15)16/h8H,3-7,11H2,1-2H3,(H,12,14)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-4-[2-(diethylamino)ethylamino]-4-oxobutanoic acid?
(2S)-2-amino-4-[2-(diethylamino)ethylamino]-4-oxobutanoic acid has a molecular weight of 231.30 g/mol, XLogP of -0.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[2-(diethylamino)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 131886463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).