(2S)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-2-carboxylic acid

C12H21N3O4 — CID 66263553

IUPAC(2S)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-2-carboxylic acid
SMILESCC(C)C(NC(N)=O)C(=O)N1CCCC[C@H]1C(=O)O
InChIInChI=1S/C12H21N3O4/c1-7(2)9(14-12(13)19)10(16)15-6-4-3-5-8(15)11(17)18/h7-9H,3-6H2,1-2H3,(H,17,18)(H3,13,14,19)/t8-,9?/m0/s1
InChIKeyMUBHCEPMGHGGGU-IENPIDJESA-N
MW271.32 g/mol
LogP0.14
Rot. Bonds4

About (2S)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-2-carboxylic acid

(2S)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-2-carboxylic acid (PubChem CID 66263553) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is (2S)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-2-carboxylic acid
PubChem CID66263553
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name(2S)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-2-carboxylic acid
SMILESCC(C)C(NC(N)=O)C(=O)N1CCCC[C@H]1C(=O)O
InChIInChI=1S/C12H21N3O4/c1-7(2)9(14-12(13)19)10(16)15-6-4-3-5-8(15)11(17)18/h7-9H,3-6H2,1-2H3,(H,17,18)(H3,13,14,19)/t8-,9?/m0/s1
InChIKeyMUBHCEPMGHGGGU-IENPIDJESA-N
XLogP0.14
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(carbamoylamino)-3-methylpentanoyl]piperidine-2-carboxylic acid
CID 43171082
1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18224166
1-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18310234
1-(2-amino-3-methylbutanoyl)azepane-2-carboxylic acid
CID 64562703
methyl 2-[1-[2-(carbamoylamino)-3-methylbutanoyl]piperidin-2-yl]acetate
CID 61009967
1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18743494
1-[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18262358
1-[(2R)-2-aminopropanoyl]azepane-2-carboxylic acid
CID 78996683
1-(2-aminopropanoyl)azepane-2-carboxylic acid
CID 64564461
(2S)-1-[(2S)-2-benzamido-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 126678475
(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 135315648
1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18260465

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-2-carboxylic acid (CID 66263553) is (2S)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-2-carboxylic acid is CC(C)C(NC(N)=O)C(=O)N1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-2-carboxylic acid?
The InChIKey is MUBHCEPMGHGGGU-IENPIDJESA-N. The full InChI is InChI=1S/C12H21N3O4/c1-7(2)9(14-12(13)19)10(16)15-6-4-3-5-8(15)11(17)18/h7-9H,3-6H2,1-2H3,(H,17,18)(H3,13,14,19)/t8-,9?/m0/s1.
What are the key properties of (2S)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-2-carboxylic acid?
(2S)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-2-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 66263553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).