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

C12H21N3O4S — CID 115445072

IUPAC1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESCSCCC(NC(N)=O)C(=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C12H21N3O4S/c1-20-6-3-8(15-11(13)19)9(16)14-7-12(10(17)18)4-2-5-12/h8H,2-7H2,1H3,(H,14,16)(H,17,18)(H3,13,15,19)
InChIKeyGFUFYQQQMSUZIL-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.15
Rot. Bonds8

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

1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115445072) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115445072
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESCSCCC(NC(N)=O)C(=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C12H21N3O4S/c1-20-6-3-8(15-11(13)19)9(16)14-7-12(10(17)18)4-2-5-12/h8H,2-7H2,1H3,(H,14,16)(H,17,18)(H3,13,15,19)
InChIKeyGFUFYQQQMSUZIL-UHFFFAOYSA-N
XLogP0.15
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115432877
2-(carbamoylamino)-N-[1-(hydroxymethyl)cyclohexyl]-4-methylsulfanylbutanamide
CID 62520222
1-[[[2-(carbamoylamino)-3-methylpentanoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445099
(2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 61151608
5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-2-methylpentanoic acid
CID 104682784
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-[(carbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 115433058

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclobutane-1-carboxylic acid (CID 115445072) is 1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclobutane-1-carboxylic acid is CSCCC(NC(N)=O)C(=O)NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is GFUFYQQQMSUZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-20-6-3-8(15-11(13)19)9(16)14-7-12(10(17)18)4-2-5-12/h8H,2-7H2,1H3,(H,14,16)(H,17,18)(H3,13,15,19).
What are the key properties of 1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclobutane-1-carboxylic acid?
1-[[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 0.15, 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]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115445072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).