(3S)-3-[(2,2-dimethylbutylcarbamoylamino)methyl]-5-methylhexanoic acid

C15H30N2O3 — CID 103463142

IUPAC(3S)-3-[(2,2-dimethylbutylcarbamoylamino)methyl]-5-methylhexanoic acid
SMILESCCC(C)(C)CNC(=O)NC[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C15H30N2O3/c1-6-15(4,5)10-17-14(20)16-9-12(7-11(2)3)8-13(18)19/h11-12H,6-10H2,1-5H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyIUPXRSUIEWYUKC-LBPRGKRZSA-N
MW286.42 g/mol
LogP2.86
Rot. Bonds9

About (3S)-3-[(2,2-dimethylbutylcarbamoylamino)methyl]-5-methylhexanoic acid

(3S)-3-[(2,2-dimethylbutylcarbamoylamino)methyl]-5-methylhexanoic acid (PubChem CID 103463142) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is (3S)-3-[(2,2-dimethylbutylcarbamoylamino)methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2,2-dimethylbutylcarbamoylamino)methyl]-5-methylhexanoic acid
PubChem CID103463142
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Name(3S)-3-[(2,2-dimethylbutylcarbamoylamino)methyl]-5-methylhexanoic acid
SMILESCCC(C)(C)CNC(=O)NC[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C15H30N2O3/c1-6-15(4,5)10-17-14(20)16-9-12(7-11(2)3)8-13(18)19/h11-12H,6-10H2,1-5H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyIUPXRSUIEWYUKC-LBPRGKRZSA-N
XLogP2.86
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]-5-methylhexanoic acid
CID 104764025
3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]-5-methylhexanoic acid
CID 106279290
5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid
CID 65495173
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
(3S)-5-methyl-3-[(pent-1-yn-3-ylcarbamoylamino)methyl]hexanoic acid
CID 106232296
(3S)-5-methyl-3-[(3-propoxypropylcarbamoylamino)methyl]hexanoic acid
CID 82941576
(2S)-2-(2,2-dimethylbutylcarbamoylamino)propanoic acid
CID 103463188
3-[[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]methyl]pentanoic acid
CID 81072041
(3S)-5-methyl-3-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid
CID 103940347
3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]pentanoic acid
CID 114167594
(3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid
CID 114246037
3-[[[2-(2,2-dimethylpropanoylamino)acetyl]amino]methyl]-5-methylhexanoic acid
CID 65493920

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2,2-dimethylbutylcarbamoylamino)methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[(2,2-dimethylbutylcarbamoylamino)methyl]-5-methylhexanoic acid (CID 103463142) is (3S)-3-[(2,2-dimethylbutylcarbamoylamino)methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[(2,2-dimethylbutylcarbamoylamino)methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[(2,2-dimethylbutylcarbamoylamino)methyl]-5-methylhexanoic acid is CCC(C)(C)CNC(=O)NC[C@H](CC(=O)O)CC(C)C.
What is the InChIKey of (3S)-3-[(2,2-dimethylbutylcarbamoylamino)methyl]-5-methylhexanoic acid?
The InChIKey is IUPXRSUIEWYUKC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-6-15(4,5)10-17-14(20)16-9-12(7-11(2)3)8-13(18)19/h11-12H,6-10H2,1-5H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1.
What are the key properties of (3S)-3-[(2,2-dimethylbutylcarbamoylamino)methyl]-5-methylhexanoic acid?
(3S)-3-[(2,2-dimethylbutylcarbamoylamino)methyl]-5-methylhexanoic acid has a molecular weight of 286.42 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2,2-dimethylbutylcarbamoylamino)methyl]-5-methylhexanoic acid is sourced from PubChem (CID 103463142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).