(2S)-2-amino-3-tert-butyl-2-methylbutanedioic acid

C9H17NO4 — CID 54112864

IUPAC(2S)-2-amino-3-tert-butyl-2-methylbutanedioic acid
SMILESCC(C)(C)C(C(=O)O)[C@](C)(N)C(=O)O
InChIInChI=1S/C9H17NO4/c1-8(2,3)5(6(11)12)9(4,10)7(13)14/h5H,10H2,1-4H3,(H,11,12)(H,13,14)/t5?,9-/m0/s1
InChIKeyNIHNIDHSQKJCSL-YQFNKJDISA-N
MW203.24 g/mol
LogP0.54
Rot. Bonds3

About (2S)-2-amino-3-tert-butyl-2-methylbutanedioic acid

(2S)-2-amino-3-tert-butyl-2-methylbutanedioic acid (PubChem CID 54112864) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (2S)-2-amino-3-tert-butyl-2-methylbutanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-tert-butyl-2-methylbutanedioic acid
PubChem CID54112864
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(2S)-2-amino-3-tert-butyl-2-methylbutanedioic acid
SMILESCC(C)(C)C(C(=O)O)[C@](C)(N)C(=O)O
InChIInChI=1S/C9H17NO4/c1-8(2,3)5(6(11)12)9(4,10)7(13)14/h5H,10H2,1-4H3,(H,11,12)(H,13,14)/t5?,9-/m0/s1
InChIKeyNIHNIDHSQKJCSL-YQFNKJDISA-N
XLogP0.54
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-hydroxy-2,4-dimethylpentanoic acid
CID 45086732
(2S)-2-amino-3-ethyl-2-methylpentanoic acid;hydrochloride
CID 165389637
(2S)-2-amino-4-deuterio-2,3-dimethylbutanoic acid
CID 141141472
2,3-diamino-2-methylpentanoic acid
CID 174904940
3-amino-3-methyl-2-propan-2-ylbutanoic acid
CID 45122188
2-amino-2-hydroxy-3-methylbutanoic acid
CID 5320350
2-hydroxy-2-(113C)methyl(1,2,3-13C3)propanoic acid
CID 71309334
2-amino-5-hydroxy-3-(2-hydroxypropyl)-2-methylhexanoic acid
CID 175971387
(2S)-2-amino-3-hydroxy-2-methylhexanoic acid
CID 45086731
5-amino-2-tert-butyl-5-hydroxyimino-3,3-dimethylpentanoic acid
CID 173188453
(2S,3S)-2,3-ditert-butyl-2,3-dihydroxybutanedioic acid
CID 151227491
2-amino-2-sulfanylpropanoic acid
CID 22715625

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-tert-butyl-2-methylbutanedioic acid?
The IUPAC name of (2S)-2-amino-3-tert-butyl-2-methylbutanedioic acid (CID 54112864) is (2S)-2-amino-3-tert-butyl-2-methylbutanedioic acid.
What is the SMILES notation for (2S)-2-amino-3-tert-butyl-2-methylbutanedioic acid?
The canonical SMILES for (2S)-2-amino-3-tert-butyl-2-methylbutanedioic acid is CC(C)(C)C(C(=O)O)[C@](C)(N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-tert-butyl-2-methylbutanedioic acid?
The InChIKey is NIHNIDHSQKJCSL-YQFNKJDISA-N. The full InChI is InChI=1S/C9H17NO4/c1-8(2,3)5(6(11)12)9(4,10)7(13)14/h5H,10H2,1-4H3,(H,11,12)(H,13,14)/t5?,9-/m0/s1.
What are the key properties of (2S)-2-amino-3-tert-butyl-2-methylbutanedioic acid?
(2S)-2-amino-3-tert-butyl-2-methylbutanedioic acid has a molecular weight of 203.24 g/mol, XLogP of 0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-tert-butyl-2-methylbutanedioic acid is sourced from PubChem (CID 54112864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).