(3S)-3-[[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]methyl]-5-methylhexanoic acid

C14H28N2O4 — CID 104864057

IUPAC(3S)-3-[[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC(=O)N(C)C(C)(C)CO)CC(=O)O
InChIInChI=1S/C14H28N2O4/c1-10(2)6-11(7-12(18)19)8-15-13(20)16(5)14(3,4)9-17/h10-11,17H,6-9H2,1-5H3,(H,15,20)(H,18,19)/t11-/m0/s1
InChIKeyVFPBSYCNLUPLOV-NSHDSACASA-N
MW288.39 g/mol
LogP1.54
Rot. Bonds8

About (3S)-3-[[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]methyl]-5-methylhexanoic acid

(3S)-3-[[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]methyl]-5-methylhexanoic acid (PubChem CID 104864057) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is (3S)-3-[[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]methyl]-5-methylhexanoic acid
PubChem CID104864057
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name(3S)-3-[[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC(=O)N(C)C(C)(C)CO)CC(=O)O
InChIInChI=1S/C14H28N2O4/c1-10(2)6-11(7-12(18)19)8-15-13(20)16(5)14(3,4)9-17/h10-11,17H,6-9H2,1-5H3,(H,15,20)(H,18,19)/t11-/m0/s1
InChIKeyVFPBSYCNLUPLOV-NSHDSACASA-N
XLogP1.54
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]methyl]-5-methylhexanoic acid with MolForge

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Related Compounds

5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
(2R)-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]propanoic acid
CID 104864074
3-[[[2-(2,2-dimethylpropanoylamino)acetyl]amino]methyl]-5-methylhexanoic acid
CID 65493920
(3S)-5-methyl-3-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid
CID 103940347
5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid
CID 65495173
(3S)-3-[(2,2-dimethylbutylcarbamoylamino)methyl]-5-methylhexanoic acid
CID 103463142
3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 104903629
5-methyl-3-[(prop-2-enoylamino)methyl]hexanoic acid
CID 65494145
(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
(3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid
CID 65493919
(3S)-5-methyl-3-[(3-propylhex-1-en-2-ylamino)methyl]hexanoic acid
CID 155273791

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]methyl]-5-methylhexanoic acid (CID 104864057) is (3S)-3-[[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]methyl]-5-methylhexanoic acid is CC(C)C[C@H](CNC(=O)N(C)C(C)(C)CO)CC(=O)O.
What is the InChIKey of (3S)-3-[[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]methyl]-5-methylhexanoic acid?
The InChIKey is VFPBSYCNLUPLOV-NSHDSACASA-N. The full InChI is InChI=1S/C14H28N2O4/c1-10(2)6-11(7-12(18)19)8-15-13(20)16(5)14(3,4)9-17/h10-11,17H,6-9H2,1-5H3,(H,15,20)(H,18,19)/t11-/m0/s1.
What are the key properties of (3S)-3-[[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]methyl]-5-methylhexanoic acid?
(3S)-3-[[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]methyl]-5-methylhexanoic acid has a molecular weight of 288.39 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 104864057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).