(2S)-3-[(3-amino-5,5-dimethylhexanoyl)amino]-2-hydroxypropanoic acid

C11H22N2O4 — CID 107835905

IUPAC(2S)-3-[(3-amino-5,5-dimethylhexanoyl)amino]-2-hydroxypropanoic acid
SMILESCC(C)(C)CC(N)CC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-11(2,3)5-7(12)4-9(15)13-6-8(14)10(16)17/h7-8,14H,4-6,12H2,1-3H3,(H,13,15)(H,16,17)/t7?,8-/m0/s1
InChIKeyYPRDLMTXNFDKFH-MQWKRIRWSA-N
MW246.31 g/mol
LogP-0.30
Rot. Bonds6

About (2S)-3-[(3-amino-5,5-dimethylhexanoyl)amino]-2-hydroxypropanoic acid

(2S)-3-[(3-amino-5,5-dimethylhexanoyl)amino]-2-hydroxypropanoic acid (PubChem CID 107835905) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2S)-3-[(3-amino-5,5-dimethylhexanoyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(3-amino-5,5-dimethylhexanoyl)amino]-2-hydroxypropanoic acid
PubChem CID107835905
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name(2S)-3-[(3-amino-5,5-dimethylhexanoyl)amino]-2-hydroxypropanoic acid
SMILESCC(C)(C)CC(N)CC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-11(2,3)5-7(12)4-9(15)13-6-8(14)10(16)17/h7-8,14H,4-6,12H2,1-3H3,(H,13,15)(H,16,17)/t7?,8-/m0/s1
InChIKeyYPRDLMTXNFDKFH-MQWKRIRWSA-N
XLogP-0.30
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-amino-5,5-dimethylhexanoyl)amino]-3-methylbutanoic acid
CID 113497097
2-hydroxy-3-(3,4,4-trimethylpentanoylamino)propanoic acid
CID 66166062
(2S)-3-[(3-amino-4-methylpentanoyl)amino]-2-hydroxypropanoic acid
CID 107835936
3-[(4-amino-3-methylbutanoyl)amino]-2-hydroxypropanoic acid
CID 81080321
3-amino-N-(4-amino-4-oxobutyl)-5,5-dimethylhexanamide
CID 113496988
[(2R)-2-amino-4,4-dimethylpentyl]carbamic acid
CID 87077916
(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbothioylamino]propanoic acid
CID 143974354
3-amino-5,5-dimethyl-N-(3-methylsulfinylpropyl)hexanamide
CID 113497132
3-(2,2-dimethylpropanoylamino)-2-hydroxypropanoic acid
CID 66166212
(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10899749
(2S)-5-amino-2-[(3-amino-5,5-dimethylhexanoyl)amino]-5-oxopentanoic acid
CID 104867283
3-[(2,4-diamino-4-oxobutanoyl)amino]-2-hydroxypropanoic acid
CID 66168013

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3-amino-5,5-dimethylhexanoyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(3-amino-5,5-dimethylhexanoyl)amino]-2-hydroxypropanoic acid (CID 107835905) is (2S)-3-[(3-amino-5,5-dimethylhexanoyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(3-amino-5,5-dimethylhexanoyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(3-amino-5,5-dimethylhexanoyl)amino]-2-hydroxypropanoic acid is CC(C)(C)CC(N)CC(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-3-[(3-amino-5,5-dimethylhexanoyl)amino]-2-hydroxypropanoic acid?
The InChIKey is YPRDLMTXNFDKFH-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-11(2,3)5-7(12)4-9(15)13-6-8(14)10(16)17/h7-8,14H,4-6,12H2,1-3H3,(H,13,15)(H,16,17)/t7?,8-/m0/s1.
What are the key properties of (2S)-3-[(3-amino-5,5-dimethylhexanoyl)amino]-2-hydroxypropanoic acid?
(2S)-3-[(3-amino-5,5-dimethylhexanoyl)amino]-2-hydroxypropanoic acid has a molecular weight of 246.31 g/mol, XLogP of -0.30, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3-amino-5,5-dimethylhexanoyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107835905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).