ethyl (2S,3S)-2-amino-3-hydroxy-4,4-dimethylpentanoate

C9H19NO3 — CID 11805509

IUPACethyl (2S,3S)-2-amino-3-hydroxy-4,4-dimethylpentanoate
SMILESCCOC(=O)[C@@H](N)[C@@H](O)C(C)(C)C
InChIInChI=1S/C9H19NO3/c1-5-13-8(12)6(10)7(11)9(2,3)4/h6-7,11H,5,10H2,1-4H3/t6-,7+/m0/s1
InChIKeyLCSYHTMQWOIVFL-NKWVEPMBSA-N
MW189.25 g/mol
LogP0.28
Rot. Bonds3

About ethyl (2S,3S)-2-amino-3-hydroxy-4,4-dimethylpentanoate

ethyl (2S,3S)-2-amino-3-hydroxy-4,4-dimethylpentanoate (PubChem CID 11805509) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is ethyl (2S,3S)-2-amino-3-hydroxy-4,4-dimethylpentanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-amino-3-hydroxy-4,4-dimethylpentanoate
PubChem CID11805509
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Nameethyl (2S,3S)-2-amino-3-hydroxy-4,4-dimethylpentanoate
SMILESCCOC(=O)[C@@H](N)[C@@H](O)C(C)(C)C
InChIInChI=1S/C9H19NO3/c1-5-13-8(12)6(10)7(11)9(2,3)4/h6-7,11H,5,10H2,1-4H3/t6-,7+/m0/s1
InChIKeyLCSYHTMQWOIVFL-NKWVEPMBSA-N
XLogP0.28
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-amino-3-hydroxy-4,4-dimethylpentanoate?
The IUPAC name of ethyl (2S,3S)-2-amino-3-hydroxy-4,4-dimethylpentanoate (CID 11805509) is ethyl (2S,3S)-2-amino-3-hydroxy-4,4-dimethylpentanoate.
What is the SMILES notation for ethyl (2S,3S)-2-amino-3-hydroxy-4,4-dimethylpentanoate?
The canonical SMILES for ethyl (2S,3S)-2-amino-3-hydroxy-4,4-dimethylpentanoate is CCOC(=O)[C@@H](N)[C@@H](O)C(C)(C)C.
What is the InChIKey of ethyl (2S,3S)-2-amino-3-hydroxy-4,4-dimethylpentanoate?
The InChIKey is LCSYHTMQWOIVFL-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H19NO3/c1-5-13-8(12)6(10)7(11)9(2,3)4/h6-7,11H,5,10H2,1-4H3/t6-,7+/m0/s1.
What are the key properties of ethyl (2S,3S)-2-amino-3-hydroxy-4,4-dimethylpentanoate?
ethyl (2S,3S)-2-amino-3-hydroxy-4,4-dimethylpentanoate has a molecular weight of 189.25 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-amino-3-hydroxy-4,4-dimethylpentanoate is sourced from PubChem (CID 11805509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).