(2S)-2-hydroxy-4-[3-(propan-2-ylamino)propanoylamino]butanoic acid

C10H20N2O4 — CID 107836313

IUPAC(2S)-2-hydroxy-4-[3-(propan-2-ylamino)propanoylamino]butanoic acid
SMILESCC(C)NCCC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C10H20N2O4/c1-7(2)11-6-4-9(14)12-5-3-8(13)10(15)16/h7-8,11,13H,3-6H2,1-2H3,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyWBGFAZAYHRYNJD-QMMMGPOBSA-N
MW232.28 g/mol
LogP-0.67
Rot. Bonds8

About (2S)-2-hydroxy-4-[3-(propan-2-ylamino)propanoylamino]butanoic acid

(2S)-2-hydroxy-4-[3-(propan-2-ylamino)propanoylamino]butanoic acid (PubChem CID 107836313) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[3-(propan-2-ylamino)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[3-(propan-2-ylamino)propanoylamino]butanoic acid
PubChem CID107836313
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Name(2S)-2-hydroxy-4-[3-(propan-2-ylamino)propanoylamino]butanoic acid
SMILESCC(C)NCCC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C10H20N2O4/c1-7(2)11-6-4-9(14)12-5-3-8(13)10(15)16/h7-8,11,13H,3-6H2,1-2H3,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyWBGFAZAYHRYNJD-QMMMGPOBSA-N
XLogP-0.67
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-aminopentanoylamino)-2-hydroxybutanoic acid
CID 107836031
2-hydroxy-4-(4-methoxypentanoylamino)butanoic acid
CID 107832505
N-(4-hydroxypentyl)-3-(propan-2-ylamino)propanamide
CID 106134458
(2S)-2-hydroxy-4-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 107840936
4-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-2-hydroxybutanoic acid
CID 107840927
N-(2-hydroxyethyl)-3-(propan-2-ylamino)propanamide
CID 60853066
4-[3-(propan-2-ylamino)propanoylamino]butanoic acid
CID 61157472
(2S)-4-[[2-(butan-2-ylamino)acetyl]amino]-2-hydroxybutanoic acid
CID 107836312
2-hydroxy-4-(3-methylpentanoylamino)butanoic acid
CID 107832068
4-[[(2S)-2-aminopropanoyl]amino]-2-hydroxybutanoic acid
CID 107836163
2-hydroxy-4-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 107831703
4-(3-cyclohexylpropanoylamino)-2-hydroxybutanoic acid
CID 114006236

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[3-(propan-2-ylamino)propanoylamino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[3-(propan-2-ylamino)propanoylamino]butanoic acid (CID 107836313) is (2S)-2-hydroxy-4-[3-(propan-2-ylamino)propanoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[3-(propan-2-ylamino)propanoylamino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[3-(propan-2-ylamino)propanoylamino]butanoic acid is CC(C)NCCC(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-4-[3-(propan-2-ylamino)propanoylamino]butanoic acid?
The InChIKey is WBGFAZAYHRYNJD-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H20N2O4/c1-7(2)11-6-4-9(14)12-5-3-8(13)10(15)16/h7-8,11,13H,3-6H2,1-2H3,(H,12,14)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[3-(propan-2-ylamino)propanoylamino]butanoic acid?
(2S)-2-hydroxy-4-[3-(propan-2-ylamino)propanoylamino]butanoic acid has a molecular weight of 232.28 g/mol, XLogP of -0.67, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[3-(propan-2-ylamino)propanoylamino]butanoic acid is sourced from PubChem (CID 107836313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).