4-[[3-[(2S)-2-(2,2-dimethylpropylamino)propanoyl]oxy-2,2-dimethylpropyl]amino]-3-hydroxybutanoic acid

C17H34N2O5 — CID 139572669

IUPAC4-[[3-[(2S)-2-(2,2-dimethylpropylamino)propanoyl]oxy-2,2-dimethylpropyl]amino]-3-hydroxybutanoic acid
SMILESC[C@H](NCC(C)(C)C)C(=O)OCC(C)(C)CNCC(O)CC(=O)O
InChIInChI=1S/C17H34N2O5/c1-12(19-9-16(2,3)4)15(23)24-11-17(5,6)10-18-8-13(20)7-14(21)22/h12-13,18-20H,7-11H2,1-6H3,(H,21,22)/t12-,13?/m0/s1
InChIKeyOOQSQFLROPFQNG-UEWDXFNNSA-N
MW346.47 g/mol
LogP1.01
Rot. Bonds11

About 4-[[3-[(2S)-2-(2,2-dimethylpropylamino)propanoyl]oxy-2,2-dimethylpropyl]amino]-3-hydroxybutanoic acid

4-[[3-[(2S)-2-(2,2-dimethylpropylamino)propanoyl]oxy-2,2-dimethylpropyl]amino]-3-hydroxybutanoic acid (PubChem CID 139572669) has the molecular formula C17H34N2O5 and a molecular weight of 346.47 g/mol. Its IUPAC name is 4-[[3-[(2S)-2-(2,2-dimethylpropylamino)propanoyl]oxy-2,2-dimethylpropyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[3-[(2S)-2-(2,2-dimethylpropylamino)propanoyl]oxy-2,2-dimethylpropyl]amino]-3-hydroxybutanoic acid
PubChem CID139572669
Molecular FormulaC17H34N2O5
Molecular Weight346.47 g/mol
Exact Mass346.25
IUPAC Name4-[[3-[(2S)-2-(2,2-dimethylpropylamino)propanoyl]oxy-2,2-dimethylpropyl]amino]-3-hydroxybutanoic acid
SMILESC[C@H](NCC(C)(C)C)C(=O)OCC(C)(C)CNCC(O)CC(=O)O
InChIInChI=1S/C17H34N2O5/c1-12(19-9-16(2,3)4)15(23)24-11-17(5,6)10-18-8-13(20)7-14(21)22/h12-13,18-20H,7-11H2,1-6H3,(H,21,22)/t12-,13?/m0/s1
InChIKeyOOQSQFLROPFQNG-UEWDXFNNSA-N
XLogP1.01
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[3-[(2S)-2-(2,2-dimethylpropylamino)propanoyl]oxy-2,2-dimethylpropyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

4-(2,2-dimethylheptylamino)-3-hydroxybutanoic acid
CID 103259123
4-[(1-amino-1-oxopropan-2-yl)amino]-3-hydroxybutanoic acid
CID 103238903
(3S)-3-hydroxy-4-(propan-2-ylamino)butanoic acid
CID 134164837
3-hydroxy-4-[(1-methoxy-3-methylbutan-2-yl)amino]butanoic acid
CID 103254061
4-[(2,2-difluoro-3-hydroxypropyl)amino]-3-hydroxybutanoic acid
CID 106178195
ethyl 3-hydroxy-4-(2,2,2-trifluoroethylamino)butanoate
CID 103235295
6-[(5-amino-2,2,4,4-tetramethylpentyl)amino]-5-hydroxyhexan-3-one
CID 146430028
(3-amino-2,2-dimethylpropyl) 2-methylpropanoate
CID 20523360
3-hydroxy-4-(prop-2-ynylamino)butanoic acid
CID 103230585
4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-hydroxybutanoic acid
CID 106178077
3-hydroxy-4-(1-methylsulfanylpropan-2-ylamino)butanoic acid
CID 103266131
3-hydroxy-4-(4-methoxybutan-2-ylamino)butanoic acid
CID 103254890

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2S)-2-(2,2-dimethylpropylamino)propanoyl]oxy-2,2-dimethylpropyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[[3-[(2S)-2-(2,2-dimethylpropylamino)propanoyl]oxy-2,2-dimethylpropyl]amino]-3-hydroxybutanoic acid (CID 139572669) is 4-[[3-[(2S)-2-(2,2-dimethylpropylamino)propanoyl]oxy-2,2-dimethylpropyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[[3-[(2S)-2-(2,2-dimethylpropylamino)propanoyl]oxy-2,2-dimethylpropyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[[3-[(2S)-2-(2,2-dimethylpropylamino)propanoyl]oxy-2,2-dimethylpropyl]amino]-3-hydroxybutanoic acid is C[C@H](NCC(C)(C)C)C(=O)OCC(C)(C)CNCC(O)CC(=O)O.
What is the InChIKey of 4-[[3-[(2S)-2-(2,2-dimethylpropylamino)propanoyl]oxy-2,2-dimethylpropyl]amino]-3-hydroxybutanoic acid?
The InChIKey is OOQSQFLROPFQNG-UEWDXFNNSA-N. The full InChI is InChI=1S/C17H34N2O5/c1-12(19-9-16(2,3)4)15(23)24-11-17(5,6)10-18-8-13(20)7-14(21)22/h12-13,18-20H,7-11H2,1-6H3,(H,21,22)/t12-,13?/m0/s1.
What are the key properties of 4-[[3-[(2S)-2-(2,2-dimethylpropylamino)propanoyl]oxy-2,2-dimethylpropyl]amino]-3-hydroxybutanoic acid?
4-[[3-[(2S)-2-(2,2-dimethylpropylamino)propanoyl]oxy-2,2-dimethylpropyl]amino]-3-hydroxybutanoic acid has a molecular weight of 346.47 g/mol, XLogP of 1.01, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2S)-2-(2,2-dimethylpropylamino)propanoyl]oxy-2,2-dimethylpropyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 139572669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).