(2S,3S)-2-[(2-deuterioacetyl)amino]-3-methylpentanoic acid

C8H15NO3 — CID 18603705

IUPAC(2S,3S)-2-[(2-deuterioacetyl)amino]-3-methylpentanoic acid
SMILES[2H]CC(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t5-,7-/m0/s1/i3D
InChIKeyJDTWZSUNGHMMJM-ZKCKBFIYSA-N
MW174.22 g/mol
LogP0.62
Rot. Bonds5

About (2S,3S)-2-[(2-deuterioacetyl)amino]-3-methylpentanoic acid

(2S,3S)-2-[(2-deuterioacetyl)amino]-3-methylpentanoic acid (PubChem CID 18603705) has the molecular formula C8H15NO3 and a molecular weight of 174.22 g/mol. Its IUPAC name is (2S,3S)-2-[(2-deuterioacetyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(2-deuterioacetyl)amino]-3-methylpentanoic acid
PubChem CID18603705
Molecular FormulaC8H15NO3
Molecular Weight174.22 g/mol
Exact Mass174.11
IUPAC Name(2S,3S)-2-[(2-deuterioacetyl)amino]-3-methylpentanoic acid
SMILES[2H]CC(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t5-,7-/m0/s1/i3D
InChIKeyJDTWZSUNGHMMJM-ZKCKBFIYSA-N
XLogP0.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2-deuterioacetyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(2-deuterioacetyl)amino]-3-methylpentanoic acid (CID 18603705) is (2S,3S)-2-[(2-deuterioacetyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(2-deuterioacetyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(2-deuterioacetyl)amino]-3-methylpentanoic acid is [2H]CC(=O)N[C@H](C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-[(2-deuterioacetyl)amino]-3-methylpentanoic acid?
The InChIKey is JDTWZSUNGHMMJM-ZKCKBFIYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t5-,7-/m0/s1/i3D.
What are the key properties of (2S,3S)-2-[(2-deuterioacetyl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(2-deuterioacetyl)amino]-3-methylpentanoic acid has a molecular weight of 174.22 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2-deuterioacetyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 18603705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).