(2S)-2-[bis(methoxycarbonyl)amino]-4-methylpentanoic acid

C10H17NO6 — CID 174649124

IUPAC(2S)-2-[bis(methoxycarbonyl)amino]-4-methylpentanoic acid
SMILESCOC(=O)N(C(=O)OC)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C10H17NO6/c1-6(2)5-7(8(12)13)11(9(14)16-3)10(15)17-4/h6-7H,5H2,1-4H3,(H,12,13)/t7-/m0/s1
InChIKeyQFUWQGBWDFMADJ-ZETCQYMHSA-N
MW247.25 g/mol
LogP1.32
Rot. Bonds4

About (2S)-2-[bis(methoxycarbonyl)amino]-4-methylpentanoic acid

(2S)-2-[bis(methoxycarbonyl)amino]-4-methylpentanoic acid (PubChem CID 174649124) has the molecular formula C10H17NO6 and a molecular weight of 247.25 g/mol. Its IUPAC name is (2S)-2-[bis(methoxycarbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(methoxycarbonyl)amino]-4-methylpentanoic acid
PubChem CID174649124
Molecular FormulaC10H17NO6
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC Name(2S)-2-[bis(methoxycarbonyl)amino]-4-methylpentanoic acid
SMILESCOC(=O)N(C(=O)OC)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C10H17NO6/c1-6(2)5-7(8(12)13)11(9(14)16-3)10(15)17-4/h6-7H,5H2,1-4H3,(H,12,13)/t7-/m0/s1
InChIKeyQFUWQGBWDFMADJ-ZETCQYMHSA-N
XLogP1.32
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[methoxycarbonyl(methyl)amino]-4-methylpentanoic acid
CID 10608215
(2S)-2-(dibromoamino)-4-methylpentanoic acid
CID 57045725
(2S)-2-(dimethylamino)-4-methylpentanoic acid;hydrochloride
CID 138393753
2-[2-methoxyethyl(methyl)amino]-4-methylpentanoic acid
CID 18426364
(2S)-2-[bis(2,3-dihydroxypropoxy)amino]-4-methylpentanoic acid
CID 87925416
(2R)-2-[bis(methylsulfamoyl)amino]-4-methylpentanoic acid
CID 141451916
(2S)-4-methyl-2-[methyl(2-trimethylsilyloxyethyl)amino]pentanoic acid
CID 175137826
(2R)-4-methyl-2-[methyl(2-trimethylsilyloxyethyl)amino]pentanoic acid
CID 172681243
(2S)-2-[hydroxy(methyl)amino]-4-methylpentanoic acid;(2S)-4-methyl-2-(methylamino)pentanoic acid
CID 87981029
methyl (2S)-2-[acetyl(methyl)amino]-4-methylpentanoate
CID 131852765
4-methyl-2-[propanoyl(sulfanyl)amino]pentanoic acid
CID 87491523
(2S)-4-methyl-2-[2-methylpropanoyl(2-methylpropyl)amino]pentanoic acid
CID 54292469

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(methoxycarbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[bis(methoxycarbonyl)amino]-4-methylpentanoic acid (CID 174649124) is (2S)-2-[bis(methoxycarbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[bis(methoxycarbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[bis(methoxycarbonyl)amino]-4-methylpentanoic acid is COC(=O)N(C(=O)OC)[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[bis(methoxycarbonyl)amino]-4-methylpentanoic acid?
The InChIKey is QFUWQGBWDFMADJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17NO6/c1-6(2)5-7(8(12)13)11(9(14)16-3)10(15)17-4/h6-7H,5H2,1-4H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-[bis(methoxycarbonyl)amino]-4-methylpentanoic acid?
(2S)-2-[bis(methoxycarbonyl)amino]-4-methylpentanoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(methoxycarbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 174649124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).