2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C14H27N3O3S — CID 62992815

IUPAC2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NCC(C)CN1CCCC1)C(=O)O
InChIInChI=1S/C14H27N3O3S/c1-11(10-17-6-3-4-7-17)9-15-14(20)16-12(13(18)19)5-8-21-2/h11-12H,3-10H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyNXTUVWZQAIPQAT-UHFFFAOYSA-N
MW317.46 g/mol
LogP1.22
Rot. Bonds9

About 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-4-methylsulfanylbutanoic acid

2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 62992815) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID62992815
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC Name2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NCC(C)CN1CCCC1)C(=O)O
InChIInChI=1S/C14H27N3O3S/c1-11(10-17-6-3-4-7-17)9-15-14(20)16-12(13(18)19)5-8-21-2/h11-12H,3-10H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyNXTUVWZQAIPQAT-UHFFFAOYSA-N
XLogP1.22
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid
CID 81081570
4-methylsulfanyl-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]butanoic acid
CID 45253519
(2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
CID 83143519
(2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
CID 107566478
(2S)-4-methylsulfanyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid
CID 2017769
2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid
CID 63957961
(2S)-2-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
CID 107566498
2-methoxy-3-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid
CID 106110143
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
(2R)-2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910188
3-[[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]methyl]pentanoic acid
CID 81067259
N-(2-methyl-3-pyrrolidin-1-ylpropyl)acetamide
CID 61062993

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 62992815) is 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)NCC(C)CN1CCCC1)C(=O)O.
What is the InChIKey of 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is NXTUVWZQAIPQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-11(10-17-6-3-4-7-17)9-15-14(20)16-12(13(18)19)5-8-21-2/h11-12H,3-10H2,1-2H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 317.46 g/mol, XLogP of 1.22, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 62992815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).