(2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid

C12H24N2O3 — CID 40654470

IUPAC(2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCCC(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-5-9(4)10(11(15)16)14-12(17)13-7-6-8(2)3/h8-10H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17)/t9-,10-/m0/s1
InChIKeyNURYUXWAGUHKBU-UWVGGRQHSA-N
MW244.33 g/mol
LogP1.83
Rot. Bonds7

About (2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid

(2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid (PubChem CID 40654470) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
PubChem CID40654470
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name(2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCCC(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-5-9(4)10(11(15)16)14-12(17)13-7-6-8(2)3/h8-10H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17)/t9-,10-/m0/s1
InChIKeyNURYUXWAGUHKBU-UWVGGRQHSA-N
XLogP1.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-methyl-2-(3-methylsulfinylbutylcarbamoylamino)pentanoic acid
CID 104866572
(2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 40607627
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-methylpentanoic acid
CID 83112549
(2S,3S)-3-methyl-2-[2-(2-methylpropoxy)ethylcarbamoylamino]pentanoic acid
CID 113363354
(2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid
CID 146684677
2-(heptylcarbamoylamino)-3-methylpentanoic acid
CID 3390588
2-(2-carbamoyloxyethylcarbamoylamino)-3-methylpentanoic acid
CID 83203760
(2S)-3-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
CID 55097791
3-methyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]pentanoic acid
CID 61197618
3-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]pentanoic acid
CID 61201554
(2S)-3-methyl-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
CID 63957297
3-methyl-2-(pentan-2-ylcarbamoylamino)pentanoic acid
CID 61183090

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid (CID 40654470) is (2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid is CC[C@H](C)[C@H](NC(=O)NCCC(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid?
The InChIKey is NURYUXWAGUHKBU-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-5-9(4)10(11(15)16)14-12(17)13-7-6-8(2)3/h8-10H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17)/t9-,10-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid?
(2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 40654470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).