(3S)-3-amino-4-[di(propan-2-yl)amino]-4-oxobutanoic acid

C10H20N2O3 — CID 18649335

IUPAC(3S)-3-amino-4-[di(propan-2-yl)amino]-4-oxobutanoic acid
SMILESCC(C)N(C(=O)[C@@H](N)CC(=O)O)C(C)C
InChIInChI=1S/C10H20N2O3/c1-6(2)12(7(3)4)10(15)8(11)5-9(13)14/h6-8H,5,11H2,1-4H3,(H,13,14)/t8-/m0/s1
InChIKeyYDPBDEXYRIQLEA-QMMMGPOBSA-N
MW216.28 g/mol
LogP0.43
Rot. Bonds5

About (3S)-3-amino-4-[di(propan-2-yl)amino]-4-oxobutanoic acid

(3S)-3-amino-4-[di(propan-2-yl)amino]-4-oxobutanoic acid (PubChem CID 18649335) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is (3S)-3-amino-4-[di(propan-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[di(propan-2-yl)amino]-4-oxobutanoic acid
PubChem CID18649335
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name(3S)-3-amino-4-[di(propan-2-yl)amino]-4-oxobutanoic acid
SMILESCC(C)N(C(=O)[C@@H](N)CC(=O)O)C(C)C
InChIInChI=1S/C10H20N2O3/c1-6(2)12(7(3)4)10(15)8(11)5-9(13)14/h6-8H,5,11H2,1-4H3,(H,13,14)/t8-/m0/s1
InChIKeyYDPBDEXYRIQLEA-QMMMGPOBSA-N
XLogP0.43
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 151148
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CID 302429
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CID 471583
Sakacin A
CID 382302
2-(1-Methyl-3-oxopiperazin-2-yl)acetic acid
CID 653824
Asp-boroPro
CID 57689726
NoName_1308
CID 332965
Aspartyl-alanyl-diketopiperazine
CID 9815453
3-Acetylaminocarnitine
CID 127169
(S)-3-amino-4-oxo-4-(pyrrolidin-1-yl)butanoic acid
CID 11206225
H-Asp-Ala-Asp-Asp-OH
CID 10094442
Asp-Ala-Asp
CID 44271740

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[di(propan-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[di(propan-2-yl)amino]-4-oxobutanoic acid (CID 18649335) is (3S)-3-amino-4-[di(propan-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[di(propan-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[di(propan-2-yl)amino]-4-oxobutanoic acid is CC(C)N(C(=O)[C@@H](N)CC(=O)O)C(C)C.
What is the InChIKey of (3S)-3-amino-4-[di(propan-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is YDPBDEXYRIQLEA-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-6(2)12(7(3)4)10(15)8(11)5-9(13)14/h6-8H,5,11H2,1-4H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-4-[di(propan-2-yl)amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[di(propan-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 216.28 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[di(propan-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18649335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).