(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid

C21H38N4O8 — CID 95566324

IUPAC(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
SMILESCC(C)C[C@H](N)[C@@H](O)C(=O)NC(C(=O)N[C@@H](C(=O)N[C@H](CC(=O)O)C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/t12-,13+,15+,16?,17+/m0/s1
InChIKeyQFAADIRHLBXJJS-LZZKXMFGSA-N
MW474.56 g/mol
LogP-0.95
Rot. Bonds14

About (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid

(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (PubChem CID 95566324) has the molecular formula C21H38N4O8 and a molecular weight of 474.56 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
PubChem CID95566324
Molecular FormulaC21H38N4O8
Molecular Weight474.56 g/mol
Exact Mass474.27
IUPAC Name(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
SMILESCC(C)C[C@H](N)[C@@H](O)C(=O)NC(C(=O)N[C@@H](C(=O)N[C@H](CC(=O)O)C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/t12-,13+,15+,16?,17+/m0/s1
InChIKeyQFAADIRHLBXJJS-LZZKXMFGSA-N
XLogP-0.95
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 5-0.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid with MolForge

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Related Compounds

Amastatin
CID 439518
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-carboxy-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 71306461
[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]azanium
CID 78226022
H-Asn-Leu-Gln-Ser-Leu-Thr-Asn-Leu-Leu-OH
CID 15605382
H-Leu-Leu-Ala-Val-Gly-Ala-Thr-Lys-Val-OH
CID 44345722
2-[2-(3-Amino-2-hydroxy-5-methyl-hexanoylamino)-3-methyl-butyrylamino]-succinic acid
CID 44355709
2-(3-Amino-2-hydroxy-5-methyl-hexanoylamino)-4-methyl-pentanoic acid
CID 51356263
3-[[3-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2-oxobutanoyl]amino]propanoic acid;hydrochloride
CID 60168826
3-Amino-2-hydroxy-5-methyl-hexanoic acid {2-methyl-1-[2-methyl-1-(3-methyl-butylcarbamoyl)-propylcarbamoyl]-propyl}-amide
CID 90663254
H-Asn-Thr-Asp-Leu-Leu-Asn-Ser-Asn-Asp-Asn-Gly-OH
CID 155531208
N-(3-Amino-2-hydroxy-5-methylhexanoyl)valylvalylaspartic acid
CID 5287715
L-isoserine-L-valine-L-leucyl (16h)
CID 129625847

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
The IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (CID 95566324) is (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is CC(C)C[C@H](N)[C@@H](O)C(=O)NC(C(=O)N[C@@H](C(=O)N[C@H](CC(=O)O)C(=O)O)C(C)C)C(C)C.
What is the InChIKey of (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
The InChIKey is QFAADIRHLBXJJS-LZZKXMFGSA-N. The full InChI is InChI=1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/t12-,13+,15+,16?,17+/m0/s1.
What are the key properties of (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid has a molecular weight of 474.56 g/mol, XLogP of -0.95, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 95566324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).