(2S)-3-methyl-2-[[methyl-[(3S)-piperidin-3-yl]carbamoyl]amino]butanoic acid

C12H23N3O3 — CID 175892956

IUPAC(2S)-3-methyl-2-[[methyl-[(3S)-piperidin-3-yl]carbamoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)N(C)[C@H]1CCCNC1)C(=O)O
InChIInChI=1S/C12H23N3O3/c1-8(2)10(11(16)17)14-12(18)15(3)9-5-4-6-13-7-9/h8-10,13H,4-7H2,1-3H3,(H,14,18)(H,16,17)/t9-,10-/m0/s1
InChIKeyOLEFITMILUFCKJ-UWVGGRQHSA-N
MW257.33 g/mol
LogP0.49
Rot. Bonds4

About (2S)-3-methyl-2-[[methyl-[(3S)-piperidin-3-yl]carbamoyl]amino]butanoic acid

(2S)-3-methyl-2-[[methyl-[(3S)-piperidin-3-yl]carbamoyl]amino]butanoic acid (PubChem CID 175892956) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[methyl-[(3S)-piperidin-3-yl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[methyl-[(3S)-piperidin-3-yl]carbamoyl]amino]butanoic acid
PubChem CID175892956
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name(2S)-3-methyl-2-[[methyl-[(3S)-piperidin-3-yl]carbamoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)N(C)[C@H]1CCCNC1)C(=O)O
InChIInChI=1S/C12H23N3O3/c1-8(2)10(11(16)17)14-12(18)15(3)9-5-4-6-13-7-9/h8-10,13H,4-7H2,1-3H3,(H,14,18)(H,16,17)/t9-,10-/m0/s1
InChIKeyOLEFITMILUFCKJ-UWVGGRQHSA-N
XLogP0.49
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[methyl-[(3S)-piperidin-3-yl]carbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[methyl-[(3S)-piperidin-3-yl]carbamoyl]amino]butanoic acid (CID 175892956) is (2S)-3-methyl-2-[[methyl-[(3S)-piperidin-3-yl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[methyl-[(3S)-piperidin-3-yl]carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[methyl-[(3S)-piperidin-3-yl]carbamoyl]amino]butanoic acid is CC(C)[C@H](NC(=O)N(C)[C@H]1CCCNC1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[methyl-[(3S)-piperidin-3-yl]carbamoyl]amino]butanoic acid?
The InChIKey is OLEFITMILUFCKJ-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-8(2)10(11(16)17)14-12(18)15(3)9-5-4-6-13-7-9/h8-10,13H,4-7H2,1-3H3,(H,14,18)(H,16,17)/t9-,10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[methyl-[(3S)-piperidin-3-yl]carbamoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[methyl-[(3S)-piperidin-3-yl]carbamoyl]amino]butanoic acid has a molecular weight of 257.33 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[methyl-[(3S)-piperidin-3-yl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 175892956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).