(3S,4S)-4-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methylheptanoic acid;2-aminobutanoic acid

C18H37N3O6 — CID 88705166

IUPAC(3S,4S)-4-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methylheptanoic acid;2-aminobutanoic acid
SMILESCCC(N)C(=O)O.CC[C@H](C)[C@H](N)C(=O)O[C@@H](CC(=O)O)[C@@H](N)CC(C)C
InChIInChI=1S/C14H28N2O4.C4H9NO2/c1-5-9(4)13(16)14(19)20-11(7-12(17)18)10(15)6-8(2)3;1-2-3(5)4(6)7/h8-11,13H,5-7,15-16H2,1-4H3,(H,17,18);3H,2,5H2,1H3,(H,6,7)/t9-,10-,11-,13-;/m0./s1
InChIKeyXQVUZKAVPYVQDC-PQMNFAHESA-N
MW391.51 g/mol
LogP0.93
Rot. Bonds11

About (3S,4S)-4-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methylheptanoic acid;2-aminobutanoic acid

(3S,4S)-4-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methylheptanoic acid;2-aminobutanoic acid (PubChem CID 88705166) has the molecular formula C18H37N3O6 and a molecular weight of 391.51 g/mol. Its IUPAC name is (3S,4S)-4-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methylheptanoic acid;2-aminobutanoic acid.

Molecular Properties

Compound Name(3S,4S)-4-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methylheptanoic acid;2-aminobutanoic acid
PubChem CID88705166
Molecular FormulaC18H37N3O6
Molecular Weight391.51 g/mol
Exact Mass391.27
IUPAC Name(3S,4S)-4-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methylheptanoic acid;2-aminobutanoic acid
SMILESCCC(N)C(=O)O.CC[C@H](C)[C@H](N)C(=O)O[C@@H](CC(=O)O)[C@@H](N)CC(C)C
InChIInChI=1S/C14H28N2O4.C4H9NO2/c1-5-9(4)13(16)14(19)20-11(7-12(17)18)10(15)6-8(2)3;1-2-3(5)4(6)7/h8-11,13H,5-7,15-16H2,1-4H3,(H,17,18);3H,2,5H2,1H3,(H,6,7)/t9-,10-,11-,13-;/m0./s1
InChIKeyXQVUZKAVPYVQDC-PQMNFAHESA-N
XLogP0.93
TPSA178.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 50.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3S,4S)-4-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methylheptanoic acid;2-aminobutanoic acid with MolForge

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Related Compounds

(3S,4S)-4-amino-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-6-methylheptanoic acid
CID 87404801
(3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoic acid
CID 67211646
(3S,4S)-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 88704695
2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;bis(2-amino-4-methylpentanoic acid)
CID 175377800
(3R,5R,6S)-5-amino-3,6-dimethyloctanoic acid
CID 125427142
(2S,3R)-2-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxybutanoic acid
CID 54372856
(3R,5S,6S)-5-amino-3,6-dimethyloctanoic acid
CID 125427143
(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid
CID 157049939
(2S)-2-aminobutanedioic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
CID 160760436
(2S,3S)-2-amino-3-(113C)methylpentanoic acid
CID 10606774
(2S,3S)-2-(15N)azanyl-3-methylpentanoic acid
CID 10678279
(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 102179598

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methylheptanoic acid;2-aminobutanoic acid?
The IUPAC name of (3S,4S)-4-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methylheptanoic acid;2-aminobutanoic acid (CID 88705166) is (3S,4S)-4-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methylheptanoic acid;2-aminobutanoic acid.
What is the SMILES notation for (3S,4S)-4-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methylheptanoic acid;2-aminobutanoic acid?
The canonical SMILES for (3S,4S)-4-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methylheptanoic acid;2-aminobutanoic acid is CCC(N)C(=O)O.CC[C@H](C)[C@H](N)C(=O)O[C@@H](CC(=O)O)[C@@H](N)CC(C)C.
What is the InChIKey of (3S,4S)-4-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methylheptanoic acid;2-aminobutanoic acid?
The InChIKey is XQVUZKAVPYVQDC-PQMNFAHESA-N. The full InChI is InChI=1S/C14H28N2O4.C4H9NO2/c1-5-9(4)13(16)14(19)20-11(7-12(17)18)10(15)6-8(2)3;1-2-3(5)4(6)7/h8-11,13H,5-7,15-16H2,1-4H3,(H,17,18);3H,2,5H2,1H3,(H,6,7)/t9-,10-,11-,13-;/m0./s1.
What are the key properties of (3S,4S)-4-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methylheptanoic acid;2-aminobutanoic acid?
(3S,4S)-4-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methylheptanoic acid;2-aminobutanoic acid has a molecular weight of 391.51 g/mol, XLogP of 0.93, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methylheptanoic acid;2-aminobutanoic acid is sourced from PubChem (CID 88705166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).