(2S)-4-hydroxy-2-(propylamino)butanoic acid;2,2,2-trifluoroacetic acid

C9H16F3NO5 — CID 172820704

IUPAC(2S)-4-hydroxy-2-(propylamino)butanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCN[C@@H](CCO)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H15NO3.C2HF3O2/c1-2-4-8-6(3-5-9)7(10)11;3-2(4,5)1(6)7/h6,8-9H,2-5H2,1H3,(H,10,11);(H,6,7)/t6-;/m0./s1
InChIKeyUEKVYZQYQXFBIB-RGMNGODLSA-N
MW275.22 g/mol
LogP0.45
Rot. Bonds6

About (2S)-4-hydroxy-2-(propylamino)butanoic acid;2,2,2-trifluoroacetic acid

(2S)-4-hydroxy-2-(propylamino)butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 172820704) has the molecular formula C9H16F3NO5 and a molecular weight of 275.22 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-(propylamino)butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-(propylamino)butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID172820704
Molecular FormulaC9H16F3NO5
Molecular Weight275.22 g/mol
Exact Mass275.10
IUPAC Name(2S)-4-hydroxy-2-(propylamino)butanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCN[C@@H](CCO)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H15NO3.C2HF3O2/c1-2-4-8-6(3-5-9)7(10)11;3-2(4,5)1(6)7/h6,8-9H,2-5H2,1H3,(H,10,11);(H,6,7)/t6-;/m0./s1
InChIKeyUEKVYZQYQXFBIB-RGMNGODLSA-N
XLogP0.45
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Hydroxyethyl iminodiacetic acid
CID 20037875
Butanyl homoserine
CID 53991184
Ethyl homoserine
CID 54197422
N-Methyl-L-homoserine
CID 54232136
(2S)-4-(acetyloxy)-2-(2,2,2-trifluoroacetamido)butanoic acid
CID 53989376
(S)-4-(Difluoromethoxy)-2-(methoxycarbonylamino)butanoic acid
CID 59610263
(2S)-2-(methoxycarbonylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 59610792
4-(Difluoromethoxy)-2-(methoxycarbonylamino)butanoic acid
CID 72337915
2-(Methoxycarbonylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 72338099
(2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]-4-hydroxybutanoic acid
CID 118624501
(2S)-4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoic acid
CID 150946959
(2S)-4-hydroxy-2-(6,6,6-trifluorohexylamino)butanoic acid
CID 151708813

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-(propylamino)butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-4-hydroxy-2-(propylamino)butanoic acid;2,2,2-trifluoroacetic acid (CID 172820704) is (2S)-4-hydroxy-2-(propylamino)butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-(propylamino)butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-4-hydroxy-2-(propylamino)butanoic acid;2,2,2-trifluoroacetic acid is CCCN[C@@H](CCO)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-4-hydroxy-2-(propylamino)butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UEKVYZQYQXFBIB-RGMNGODLSA-N. The full InChI is InChI=1S/C7H15NO3.C2HF3O2/c1-2-4-8-6(3-5-9)7(10)11;3-2(4,5)1(6)7/h6,8-9H,2-5H2,1H3,(H,10,11);(H,6,7)/t6-;/m0./s1.
What are the key properties of (2S)-4-hydroxy-2-(propylamino)butanoic acid;2,2,2-trifluoroacetic acid?
(2S)-4-hydroxy-2-(propylamino)butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 275.22 g/mol, XLogP of 0.45, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-(propylamino)butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172820704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).