2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid

C11H18N2O7S — CID 88542904

IUPAC2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
SMILESCSCC[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C11H18N2O7S/c1-21-5-4-7(10(18)19)13-11(20)12-6(9(16)17)2-3-8(14)15/h6-7H,2-5H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H2,12,13,20)/t6?,7-/m0/s1
InChIKeyOZMVXWOKTVMOOE-MLWJPKLSSA-N
MW322.34 g/mol
LogP-0.19
Rot. Bonds10

About 2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid

2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid (PubChem CID 88542904) has the molecular formula C11H18N2O7S and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
PubChem CID88542904
Molecular FormulaC11H18N2O7S
Molecular Weight322.34 g/mol
Exact Mass322.08
IUPAC Name2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
SMILESCSCC[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C11H18N2O7S/c1-21-5-4-7(10(18)19)13-11(20)12-6(9(16)17)2-3-8(14)15/h6-7H,2-5H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H2,12,13,20)/t6?,7-/m0/s1
InChIKeyOZMVXWOKTVMOOE-MLWJPKLSSA-N
XLogP-0.19
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 5-0.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729
2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid
CID 63958361
(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 61187767
CID 170846631
CID 170846631
(2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid
CID 113495071
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 5273301
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18221090
4-[(2-aminoacetyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18486983
2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18219595
4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18219467
2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61198592

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid (CID 88542904) is 2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid is CSCC[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid?
The InChIKey is OZMVXWOKTVMOOE-MLWJPKLSSA-N. The full InChI is InChI=1S/C11H18N2O7S/c1-21-5-4-7(10(18)19)13-11(20)12-6(9(16)17)2-3-8(14)15/h6-7H,2-5H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H2,12,13,20)/t6?,7-/m0/s1.
What are the key properties of 2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid?
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid has a molecular weight of 322.34 g/mol, XLogP of -0.19, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 88542904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).