(2S,3R)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-hydroxybutanoic acid

C13H24N2O5 — CID 104964489

IUPAC(2S,3R)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)CCCNC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C13H24N2O5/c1-8(16)10(11(18)19)15-9(17)6-5-7-14-12(20)13(2,3)4/h8,10,16H,5-7H2,1-4H3,(H,14,20)(H,15,17)(H,18,19)/t8-,10+/m1/s1
InChIKeyQZJUAGJVEJECBD-SCZZXKLOSA-N
MW288.34 g/mol
LogP-0.12
Rot. Bonds7

About (2S,3R)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-hydroxybutanoic acid (PubChem CID 104964489) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is (2S,3R)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-hydroxybutanoic acid
PubChem CID104964489
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name(2S,3R)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)CCCNC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C13H24N2O5/c1-8(16)10(11(18)19)15-9(17)6-5-7-14-12(20)13(2,3)4/h8,10,16H,5-7H2,1-4H3,(H,14,20)(H,15,17)(H,18,19)/t8-,10+/m1/s1
InChIKeyQZJUAGJVEJECBD-SCZZXKLOSA-N
XLogP-0.12
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-methylbutanoate
CID 43422536
(2S)-2-(hexanoylamino)-3-hydroxybutanoic acid
CID 88714343
(2S)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]hexanoic acid
CID 107144381
3-hydroxy-2-(icosanoylamino)butanoic acid
CID 18762052
3-hydroxy-2-(octadecanoylamino)butanoic acid
CID 5033246
(2S)-3-hydroxy-2-(tetradecanoylamino)butanoic acid
CID 90103155
N-[4-[(1-hydroxy-4-methylpentan-3-yl)amino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 103750764
2-(7-bromoheptanoylamino)-3-hydroxybutanoic acid
CID 21126350
N-[4-(1-hydroxybutan-2-ylamino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 43417934
(2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid
CID 104964883
(2S,3R)-2-[3-(ethylamino)propanoylamino]-3-hydroxybutanoic acid
CID 104965396
(2S,3R)-2-(4-ethoxybutanoylamino)-3-hydroxybutanoic acid
CID 104964904

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-hydroxybutanoic acid (CID 104964489) is (2S,3R)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)CCCNC(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3R)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-hydroxybutanoic acid?
The InChIKey is QZJUAGJVEJECBD-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-8(16)10(11(18)19)15-9(17)6-5-7-14-12(20)13(2,3)4/h8,10,16H,5-7H2,1-4H3,(H,14,20)(H,15,17)(H,18,19)/t8-,10+/m1/s1.
What are the key properties of (2S,3R)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-hydroxybutanoic acid has a molecular weight of 288.34 g/mol, XLogP of -0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104964489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).