(2R)-2-[(2-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C12H22N2O4S — CID 104910229

IUPAC(2R)-2-[(2-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOC1CCCC1NC(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C12H22N2O4S/c1-18-10-5-3-4-8(10)13-12(17)14-9(11(15)16)6-7-19-2/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8?,9-,10?/m1/s1
InChIKeyJFESREHYMXSWDI-HWOCKDDLSA-N
MW290.39 g/mol
LogP1.06
Rot. Bonds7

About (2R)-2-[(2-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[(2-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104910229) has the molecular formula C12H22N2O4S and a molecular weight of 290.39 g/mol. Its IUPAC name is (2R)-2-[(2-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID104910229
Molecular FormulaC12H22N2O4S
Molecular Weight290.39 g/mol
Exact Mass290.13
IUPAC Name(2R)-2-[(2-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOC1CCCC1NC(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C12H22N2O4S/c1-18-10-5-3-4-8(10)13-12(17)14-9(11(15)16)6-7-19-2/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8?,9-,10?/m1/s1
InChIKeyJFESREHYMXSWDI-HWOCKDDLSA-N
XLogP1.06
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-methoxycyclopentyl)carbamoylamino]pentanoic acid
CID 107566778
4-methoxy-2-[(2-methoxycyclopentyl)carbamoylamino]butanoic acid
CID 62472524
2-[(2-methoxycyclopentyl)carbamoylamino]pentanedioic acid
CID 62088265
1-(2-methoxycyclohexyl)-3-(4-methylsulfanylbutan-2-yl)urea
CID 71989996
2-[(2-methyloxolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82728872
(2R)-2-[(3-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 114118286
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methoxycyclopentyl)carbamoylamino]propanoic acid
CID 104895161
(2S,3S)-2-[(2-methoxycyclopentyl)carbamoylamino]-3-methylpentanoic acid
CID 55033421
(2R)-2-(cyclopent-3-en-1-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104910598
(2R)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910531
(2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910301
2-[(4-ethylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61468068

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(2-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 104910229) is (2R)-2-[(2-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid is COC1CCCC1NC(=O)N[C@H](CCSC)C(=O)O.
What is the InChIKey of (2R)-2-[(2-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is JFESREHYMXSWDI-HWOCKDDLSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-18-10-5-3-4-8(10)13-12(17)14-9(11(15)16)6-7-19-2/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8?,9-,10?/m1/s1.
What are the key properties of (2R)-2-[(2-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(2-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 290.39 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104910229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).