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

C20H36N4O9 — CID 88745406

IUPAC2-[[2-[[(2S,3R)-2-[(3-amino-2-hydroxy-5-methylhexanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
SMILESCC(C)CC(N)C(O)C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C)[C@@H](C)O
InChIInChI=1S/C20H36N4O9/c1-8(2)6-11(21)16(28)19(31)24-15(10(5)25)18(30)23-14(9(3)4)17(29)22-12(20(32)33)7-13(26)27/h8-12,14-16,25,28H,6-7,21H2,1-5H3,(H,22,29)(H,23,30)(H,24,31)(H,26,27)(H,32,33)/t10-,11?,12?,14?,15?,16?/m1/s1
InChIKeyYASOIRJWNPOWHS-HSXSFXKRSA-N
MW476.53 g/mol
LogP-2.23
Rot. Bonds14

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

2-[[2-[[(2S,3R)-2-[(3-amino-2-hydroxy-5-methylhexanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (PubChem CID 88745406) has the molecular formula C20H36N4O9 and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[[2-[[(2S,3R)-2-[(3-amino-2-hydroxy-5-methylhexanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[(2S,3R)-2-[(3-amino-2-hydroxy-5-methylhexanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
PubChem CID88745406
Molecular FormulaC20H36N4O9
Molecular Weight476.53 g/mol
Exact Mass476.25
IUPAC Name2-[[2-[[(2S,3R)-2-[(3-amino-2-hydroxy-5-methylhexanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
SMILESCC(C)CC(N)C(O)C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C)[C@@H](C)O
InChIInChI=1S/C20H36N4O9/c1-8(2)6-11(21)16(28)19(31)24-15(10(5)25)18(30)23-14(9(3)4)17(29)22-12(20(32)33)7-13(26)27/h8-12,14-16,25,28H,6-7,21H2,1-5H3,(H,22,29)(H,23,30)(H,24,31)(H,26,27)(H,32,33)/t10-,11?,12?,14?,15?,16?/m1/s1
InChIKeyYASOIRJWNPOWHS-HSXSFXKRSA-N
XLogP-2.23
TPSA228.38 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 5-2.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18300795
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18741430
(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 10187327
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 19940779
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18253212
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 18298729
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]butanedioic acid
CID 22617404
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 22656393
4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 18222257
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 18300808
(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 145454886
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18743894

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S,3R)-2-[(3-amino-2-hydroxy-5-methylhexanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[(2S,3R)-2-[(3-amino-2-hydroxy-5-methylhexanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (CID 88745406) is 2-[[2-[[(2S,3R)-2-[(3-amino-2-hydroxy-5-methylhexanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[(2S,3R)-2-[(3-amino-2-hydroxy-5-methylhexanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[(2S,3R)-2-[(3-amino-2-hydroxy-5-methylhexanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is CC(C)CC(N)C(O)C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C)[C@@H](C)O.
What is the InChIKey of 2-[[2-[[(2S,3R)-2-[(3-amino-2-hydroxy-5-methylhexanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
The InChIKey is YASOIRJWNPOWHS-HSXSFXKRSA-N. The full InChI is InChI=1S/C20H36N4O9/c1-8(2)6-11(21)16(28)19(31)24-15(10(5)25)18(30)23-14(9(3)4)17(29)22-12(20(32)33)7-13(26)27/h8-12,14-16,25,28H,6-7,21H2,1-5H3,(H,22,29)(H,23,30)(H,24,31)(H,26,27)(H,32,33)/t10-,11?,12?,14?,15?,16?/m1/s1.
What are the key properties of 2-[[2-[[(2S,3R)-2-[(3-amino-2-hydroxy-5-methylhexanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
2-[[2-[[(2S,3R)-2-[(3-amino-2-hydroxy-5-methylhexanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid has a molecular weight of 476.53 g/mol, XLogP of -2.23, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S,3R)-2-[(3-amino-2-hydroxy-5-methylhexanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 88745406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).