(2S,3S)-2-(3-deuterioprop-2-enoylamino)-3-methylpentanoic acid

C9H15NO3 — CID 139812822

IUPAC(2S,3S)-2-(3-deuterioprop-2-enoylamino)-3-methylpentanoic acid
SMILES[2H]/C=C/C(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C9H15NO3/c1-4-6(3)8(9(12)13)10-7(11)5-2/h5-6,8H,2,4H2,1,3H3,(H,10,11)(H,12,13)/t6-,8-/m0/s1/i2D/b5-2+
InChIKeyXBGOFJJLPHWJRB-BSORPFBKSA-N
MW186.23 g/mol
LogP0.79
Rot. Bonds5

About (2S,3S)-2-(3-deuterioprop-2-enoylamino)-3-methylpentanoic acid

(2S,3S)-2-(3-deuterioprop-2-enoylamino)-3-methylpentanoic acid (PubChem CID 139812822) has the molecular formula C9H15NO3 and a molecular weight of 186.23 g/mol. Its IUPAC name is (2S,3S)-2-(3-deuterioprop-2-enoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(3-deuterioprop-2-enoylamino)-3-methylpentanoic acid
PubChem CID139812822
Molecular FormulaC9H15NO3
Molecular Weight186.23 g/mol
Exact Mass186.11
IUPAC Name(2S,3S)-2-(3-deuterioprop-2-enoylamino)-3-methylpentanoic acid
SMILES[2H]/C=C/C(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C9H15NO3/c1-4-6(3)8(9(12)13)10-7(11)5-2/h5-6,8H,2,4H2,1,3H3,(H,10,11)(H,12,13)/t6-,8-/m0/s1/i2D/b5-2+
InChIKeyXBGOFJJLPHWJRB-BSORPFBKSA-N
XLogP0.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
(2S)-2-(but-3-en-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 104864756
(2S,3S)-3-methyl-2-[[(E)-3-methylsulfanylprop-2-enoyl]amino]pentanoic acid
CID 103790459
(2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid
CID 94547326
(2S,3S)-2-(hexa-2,4-dienoylamino)-3-methylpentanoic acid
CID 61132393
(2S,3S)-3-methyl-2-(2-methylpropanoylamino)pentanoic acid
CID 30050139
(2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid
CID 61173595
3-methyl-2-[(2,2,2-trichloroacetyl)amino]pentanoic acid
CID 21402667
2-[(3-amino-2-methylpropanoyl)amino]-3-methylpentanoic acid
CID 62669281
(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822
2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid
CID 139416074
(2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
CID 54955257

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3-deuterioprop-2-enoylamino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(3-deuterioprop-2-enoylamino)-3-methylpentanoic acid (CID 139812822) is (2S,3S)-2-(3-deuterioprop-2-enoylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(3-deuterioprop-2-enoylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(3-deuterioprop-2-enoylamino)-3-methylpentanoic acid is [2H]/C=C/C(=O)N[C@H](C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-(3-deuterioprop-2-enoylamino)-3-methylpentanoic acid?
The InChIKey is XBGOFJJLPHWJRB-BSORPFBKSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-6(3)8(9(12)13)10-7(11)5-2/h5-6,8H,2,4H2,1,3H3,(H,10,11)(H,12,13)/t6-,8-/m0/s1/i2D/b5-2+.
What are the key properties of (2S,3S)-2-(3-deuterioprop-2-enoylamino)-3-methylpentanoic acid?
(2S,3S)-2-(3-deuterioprop-2-enoylamino)-3-methylpentanoic acid has a molecular weight of 186.23 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3-deuterioprop-2-enoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 139812822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).