(2S)-2-hydroxy-4-(pentan-3-ylcarbamoylamino)butanoic acid

C10H20N2O4 — CID 107837790

IUPAC(2S)-2-hydroxy-4-(pentan-3-ylcarbamoylamino)butanoic acid
SMILESCCC(CC)NC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C10H20N2O4/c1-3-7(4-2)12-10(16)11-6-5-8(13)9(14)15/h7-8,13H,3-6H2,1-2H3,(H,14,15)(H2,11,12,16)/t8-/m0/s1
InChIKeyNDTYLPNGZQMPRP-QMMMGPOBSA-N
MW232.28 g/mol
LogP0.31
Rot. Bonds7

About (2S)-2-hydroxy-4-(pentan-3-ylcarbamoylamino)butanoic acid

(2S)-2-hydroxy-4-(pentan-3-ylcarbamoylamino)butanoic acid (PubChem CID 107837790) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-(pentan-3-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-(pentan-3-ylcarbamoylamino)butanoic acid
PubChem CID107837790
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Name(2S)-2-hydroxy-4-(pentan-3-ylcarbamoylamino)butanoic acid
SMILESCCC(CC)NC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C10H20N2O4/c1-3-7(4-2)12-10(16)11-6-5-8(13)9(14)15/h7-8,13H,3-6H2,1-2H3,(H,14,15)(H2,11,12,16)/t8-/m0/s1
InChIKeyNDTYLPNGZQMPRP-QMMMGPOBSA-N
XLogP0.31
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-hydroxy-4-(4-methylhexan-2-ylcarbamoylamino)butanoic acid
CID 107840286
(2S)-2-hydroxy-4-(octylcarbamoylamino)butanoic acid
CID 107840685
2-hydroxy-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 107838991
4-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-2-hydroxybutanoic acid
CID 107839083
4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841000
(2S)-4-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 114007752
(2S)-2-hydroxy-4-(2-methylbutanoylamino)butanoic acid
CID 107834276
4-(2-ethylbutanoylamino)-2-hydroxybutanoic acid
CID 107832641
4-(but-3-en-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841105
(2S)-4-[2-(diethylamino)ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 114007114
4-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-2-hydroxybutanoic acid
CID 107840927
(2S)-2-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoic acid
CID 114007399

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-(pentan-3-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-(pentan-3-ylcarbamoylamino)butanoic acid (CID 107837790) is (2S)-2-hydroxy-4-(pentan-3-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-(pentan-3-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-(pentan-3-ylcarbamoylamino)butanoic acid is CCC(CC)NC(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-4-(pentan-3-ylcarbamoylamino)butanoic acid?
The InChIKey is NDTYLPNGZQMPRP-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H20N2O4/c1-3-7(4-2)12-10(16)11-6-5-8(13)9(14)15/h7-8,13H,3-6H2,1-2H3,(H,14,15)(H2,11,12,16)/t8-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-(pentan-3-ylcarbamoylamino)butanoic acid?
(2S)-2-hydroxy-4-(pentan-3-ylcarbamoylamino)butanoic acid has a molecular weight of 232.28 g/mol, XLogP of 0.31, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-(pentan-3-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 107837790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).