(2R)-2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-4-methylpentanoic acid

C12H22N2O5S — CID 81040273

IUPAC(2R)-2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)NCC1CCCS1(=O)=O)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-8(2)6-10(11(15)16)14-12(17)13-7-9-4-3-5-20(9,18)19/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)/t9?,10-/m1/s1
InChIKeyRMFXHIVHTPATDC-QVDQXJPCSA-N
MW306.38 g/mol
LogP0.36
Rot. Bonds6

About (2R)-2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-4-methylpentanoic acid

(2R)-2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-4-methylpentanoic acid (PubChem CID 81040273) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is (2R)-2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-4-methylpentanoic acid
PubChem CID81040273
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name(2R)-2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)NCC1CCCS1(=O)=O)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-8(2)6-10(11(15)16)14-12(17)13-7-9-4-3-5-20(9,18)19/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)/t9?,10-/m1/s1
InChIKeyRMFXHIVHTPATDC-QVDQXJPCSA-N
XLogP0.36
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]pentanoic acid
CID 81040665
1-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-[(2S)-5-methylhexan-2-yl]urea
CID 97080784
(2S)-2-(cyclopropylmethylcarbamoylamino)-4-methylpentanoic acid
CID 61183008
4-methyl-2-(oxolan-2-ylmethylcarbamoylamino)pentanoic acid
CID 4037281
(2R)-4-methyl-2-[(3-methylcyclopentyl)methylcarbamoylamino]pentanoic acid
CID 107414550
2-(2-cyclopentylethylcarbamoylamino)-4-methylpentanoic acid
CID 61205392
(2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylpentanoic acid
CID 78976455
(2R)-2-(cyclobutylcarbamoylamino)-4-methylpentanoic acid
CID 62413842
2-(cyclobutylcarbamoylamino)-4-methylpentanoic acid
CID 62414420
(2S)-4-methyl-2-[(1-methylcyclopentyl)methylcarbamoylamino]pentanoic acid
CID 63830703
1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea
CID 97027617
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-4-methylpentanoic acid (CID 81040273) is (2R)-2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)NCC1CCCS1(=O)=O)C(=O)O.
What is the InChIKey of (2R)-2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-4-methylpentanoic acid?
The InChIKey is RMFXHIVHTPATDC-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-8(2)6-10(11(15)16)14-12(17)13-7-9-4-3-5-20(9,18)19/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)/t9?,10-/m1/s1.
What are the key properties of (2R)-2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-4-methylpentanoic acid?
(2R)-2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-4-methylpentanoic acid has a molecular weight of 306.38 g/mol, XLogP of 0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 81040273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).