(2S)-2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid

C8H17NO4 — CID 54486502

IUPAC(2S)-2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NCC(O)CO)C(=O)O
InChIInChI=1S/C8H17NO4/c1-5(2)7(8(12)13)9-3-6(11)4-10/h5-7,9-11H,3-4H2,1-2H3,(H,12,13)/t6?,7-/m0/s1
InChIKeyXSRKHYQASYXTMX-MLWJPKLSSA-N
MW191.23 g/mol
LogP-0.96
Rot. Bonds6

About (2S)-2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid

(2S)-2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid (PubChem CID 54486502) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid
PubChem CID54486502
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Name(2S)-2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NCC(O)CO)C(=O)O
InChIInChI=1S/C8H17NO4/c1-5(2)7(8(12)13)9-3-6(11)4-10/h5-7,9-11H,3-4H2,1-2H3,(H,12,13)/t6?,7-/m0/s1
InChIKeyXSRKHYQASYXTMX-MLWJPKLSSA-N
XLogP-0.96
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chloro-2-hydroxypropyl)amino]-3-methylbutanoic acid
CID 156963523
2-(2-hydroxypropylamino)-3-methylbutanoic acid
CID 21121256
(2S)-2-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoic acid
CID 58703522
(2R)-3-methyl-2-[(3-methyl-2-propan-2-ylbutyl)amino]butanoic acid
CID 122124273
2-[(2-ethyl-4-hydroxybutyl)amino]-3-methylbutanoic acid
CID 103259023
(2S)-3-(propan-2-ylamino)propane-1,2-diol
CID 7019748
(2S)-2-[[(2S)-2,3-diaminopropyl]amino]-3-methylbutanoic acid
CID 59819419
(2S)-3-(butan-2-ylamino)propane-1,2-diol
CID 61149708
(2S)-3-methyl-2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]butanoic acid
CID 131667803
3-(1-hydroxypropan-2-ylamino)propane-1,2-diol
CID 76891482
(2S)-3-hydroxy-2-(2-methylpropylamino)butanoic acid
CID 139430355
3-(2-methylpentan-3-ylamino)propane-1,2-diol
CID 66177145

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid (CID 54486502) is (2S)-2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid is CC(C)[C@H](NCC(O)CO)C(=O)O.
What is the InChIKey of (2S)-2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid?
The InChIKey is XSRKHYQASYXTMX-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H17NO4/c1-5(2)7(8(12)13)9-3-6(11)4-10/h5-7,9-11H,3-4H2,1-2H3,(H,12,13)/t6?,7-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid?
(2S)-2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid has a molecular weight of 191.23 g/mol, XLogP of -0.96, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid is sourced from PubChem (CID 54486502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).