1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclopentane-1-carboxylic acid

C13H23N3O4S — CID 115432877

IUPAC1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclopentane-1-carboxylic acid
SMILESCSCCC(NC(N)=O)C(=O)NCC1(C(=O)O)CCCC1
InChIInChI=1S/C13H23N3O4S/c1-21-7-4-9(16-12(14)20)10(17)15-8-13(11(18)19)5-2-3-6-13/h9H,2-8H2,1H3,(H,15,17)(H,18,19)(H3,14,16,20)
InChIKeySGHQXOZRXQGQRP-UHFFFAOYSA-N
MW317.41 g/mol
LogP0.54
Rot. Bonds8

About 1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclopentane-1-carboxylic acid

1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclopentane-1-carboxylic acid (PubChem CID 115432877) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclopentane-1-carboxylic acid
PubChem CID115432877
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclopentane-1-carboxylic acid
SMILESCSCCC(NC(N)=O)C(=O)NCC1(C(=O)O)CCCC1
InChIInChI=1S/C13H23N3O4S/c1-21-7-4-9(16-12(14)20)10(17)15-8-13(11(18)19)5-2-3-6-13/h9H,2-8H2,1H3,(H,15,17)(H,18,19)(H3,14,16,20)
InChIKeySGHQXOZRXQGQRP-UHFFFAOYSA-N
XLogP0.54
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445072
2-(carbamoylamino)-N-[1-(hydroxymethyl)cyclohexyl]-4-methylsulfanylbutanamide
CID 62520222
(2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 61151608
5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-2-methylpentanoic acid
CID 104682784
1-[(carbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 115433058
4-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 43171450
(2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-hydroxybutanoic acid
CID 107822215
(2S)-2-(carbamoylamino)-N-cycloheptyl-4-methylsulfanylbutanamide
CID 9218034
2-(carbamoylamino)-N-(3-hydroxypentyl)-4-methylsulfanylbutanamide
CID 115703675
(2R)-5-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 107829909
5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 82683429
1-[[[2-(carbamoylamino)-3-methylpentanoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445099

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclopentane-1-carboxylic acid (CID 115432877) is 1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclopentane-1-carboxylic acid is CSCCC(NC(N)=O)C(=O)NCC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is SGHQXOZRXQGQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-21-7-4-9(16-12(14)20)10(17)15-8-13(11(18)19)5-2-3-6-13/h9H,2-8H2,1H3,(H,15,17)(H,18,19)(H3,14,16,20).
What are the key properties of 1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclopentane-1-carboxylic acid?
1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 317.41 g/mol, XLogP of 0.54, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 115432877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).