(2R)-2-[(3-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C12H22N2O4S — CID 114118286

IUPAC(2R)-2-[(3-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOC1CCC(NC(=O)N[C@H](CCSC)C(=O)O)C1
InChIInChI=1S/C12H22N2O4S/c1-18-9-4-3-8(7-9)13-12(17)14-10(11(15)16)5-6-19-2/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8?,9?,10-/m1/s1
InChIKeyDUMKNQGHBHVKTC-UDNWOFFPSA-N
MW290.39 g/mol
LogP1.06
Rot. Bonds7

About (2R)-2-[(3-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[(3-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 114118286) has the molecular formula C12H22N2O4S and a molecular weight of 290.39 g/mol. Its IUPAC name is (2R)-2-[(3-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID114118286
Molecular FormulaC12H22N2O4S
Molecular Weight290.39 g/mol
Exact Mass290.13
IUPAC Name(2R)-2-[(3-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOC1CCC(NC(=O)N[C@H](CCSC)C(=O)O)C1
InChIInChI=1S/C12H22N2O4S/c1-18-9-4-3-8(7-9)13-12(17)14-10(11(15)16)5-6-19-2/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8?,9?,10-/m1/s1
InChIKeyDUMKNQGHBHVKTC-UDNWOFFPSA-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

4-methoxy-2-[(3-methoxycyclopentyl)carbamoylamino]butanoic acid
CID 114118208
4-amino-2-[(3-methoxycyclopentyl)carbamoylamino]-4-oxobutanoic acid
CID 114118253
2-[(4-ethylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61468068
(2R)-2-(cyclopent-3-en-1-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104910598
(2R)-2-[(2-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910229
methyl 2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoate
CID 4253884
(2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61197467
2-[(2-methyloxolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82728872
2-(cyclopropylamino)-4-methylsulfanylbutanoic acid
CID 60812175
4-methylsulfanyl-2-[(5-oxopyrrolidin-3-yl)carbamoylamino]butanoic acid
CID 114156284
4-amino-2-[(3-methoxycyclobutyl)carbamoylamino]-4-oxobutanoic acid
CID 114120290
(2R)-2-(cyclopropylcarbamoylamino)pentanoic acid
CID 107564781

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(3-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 114118286) is (2R)-2-[(3-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(3-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid is COC1CCC(NC(=O)N[C@H](CCSC)C(=O)O)C1.
What is the InChIKey of (2R)-2-[(3-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is DUMKNQGHBHVKTC-UDNWOFFPSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-18-9-4-3-8(7-9)13-12(17)14-10(11(15)16)5-6-19-2/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-[(3-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(3-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-[(3-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 114118286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).