(3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C10H17F3N2O5 — CID 162541905

IUPAC(3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)CNC(=O)[C@@H](N)CC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H16N2O3.C2HF3O2/c1-5(2)4-10-8(13)6(9)3-7(11)12;3-2(4,5)1(6)7/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12);(H,6,7)/t6-;/m0./s1
InChIKeySJRRWMDWRQJAPB-RGMNGODLSA-N
MW302.25 g/mol
LogP0.19
Rot. Bonds5

About (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

(3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 162541905) has the molecular formula C10H17F3N2O5 and a molecular weight of 302.25 g/mol. Its IUPAC name is (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID162541905
Molecular FormulaC10H17F3N2O5
Molecular Weight302.25 g/mol
Exact Mass302.11
IUPAC Name(3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)CNC(=O)[C@@H](N)CC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H16N2O3.C2HF3O2/c1-5(2)4-10-8(13)6(9)3-7(11)12;3-2(4,5)1(6)7/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12);(H,6,7)/t6-;/m0./s1
InChIKeySJRRWMDWRQJAPB-RGMNGODLSA-N
XLogP0.19
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(S)-2-(3-Carboxy-propionylamino)-3-methyl-butyrylamino]-5-fluoro-4-oxo-pentanoic acid
CID 44395398
Aspartylvaline
CID 4991131
Val-Asn
CID 7020201
Cairomycin A
CID 133131
Ala-Asp-Gly
CID 13891595
Asp-Val
CID 7009616
(S)-3-[(S)-2-((S)-2-Acetylamino-3-methyl-butyrylamino)-3-methyl-butyrylamino]-N-(3,3,3-trifluoro-1-methyl-2-oxo-propyl)-succinamic acid
CID 10696587
(3S)-3-acetamido-4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 44271474
(S)-3-Amino-N-((S)-1-carbamoyl-ethyl)-succinamic acid
CID 44398529
N,N,N~2~-Triethyl-alpha-asparagine
CID 206736
(3S)-3-carbamoyl-3-acetamidopropanoic acid
CID 7019845
4-Amino-2-[(2-amino-3-methylbutanoyl)amino]-4-oxobutanoic acid
CID 22419519

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 162541905) is (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is CC(C)CNC(=O)[C@@H](N)CC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SJRRWMDWRQJAPB-RGMNGODLSA-N. The full InChI is InChI=1S/C8H16N2O3.C2HF3O2/c1-5(2)4-10-8(13)6(9)3-7(11)12;3-2(4,5)1(6)7/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12);(H,6,7)/t6-;/m0./s1.
What are the key properties of (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
(3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 302.25 g/mol, XLogP of 0.19, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162541905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).