(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetic acid

C12H21NO4 — CID 58153262

IUPAC(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetic acid
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)O)C1CCOCC1
InChIInChI=1S/C12H21NO4/c1-3-8(2)11(14)13-10(12(15)16)9-4-6-17-7-5-9/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t8-,10+/m1/s1
InChIKeyAQTRLRHUQMFGIT-SCZZXKLOSA-N
MW243.30 g/mol
LogP1.03
Rot. Bonds5

About (2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetic acid

(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetic acid (PubChem CID 58153262) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetic acid
PubChem CID58153262
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetic acid
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)O)C1CCOCC1
InChIInChI=1S/C12H21NO4/c1-3-8(2)11(14)13-10(12(15)16)9-4-6-17-7-5-9/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t8-,10+/m1/s1
InChIKeyAQTRLRHUQMFGIT-SCZZXKLOSA-N
XLogP1.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetic acid?
The IUPAC name of (2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetic acid (CID 58153262) is (2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetic acid is CC[C@@H](C)C(=O)N[C@H](C(=O)O)C1CCOCC1.
What is the InChIKey of (2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetic acid?
The InChIKey is AQTRLRHUQMFGIT-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-8(2)11(14)13-10(12(15)16)9-4-6-17-7-5-9/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t8-,10+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetic acid?
(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetic acid has a molecular weight of 243.30 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetic acid is sourced from PubChem (CID 58153262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).