(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoic acid;[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]azanide

C23H46N3O5- — CID 131714867

IUPAC(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoic acid;[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]azanide
SMILESCC(C)(C)OC(=O)CCCCCCC[NH-].CC(C)C[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H24NO2.C11H22N2O3/c1-12(2,3)15-11(14)9-7-5-4-6-8-10-13;1-6(2)5-8(12)10(14)13-9(7(3)4)11(15)16/h13H,4-10H2,1-3H3;6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/q-1;/t;8-,9-/m.0/s1
InChIKeyGEDIESNGQDXJKF-LGIJPLARSA-N
MW444.64 g/mol
LogP4.31
Rot. Bonds13

About (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoic acid;[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]azanide

(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoic acid;[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]azanide (PubChem CID 131714867) has the molecular formula C23H46N3O5- and a molecular weight of 444.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoic acid;[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]azanide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoic acid;[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]azanide
PubChem CID131714867
Molecular FormulaC23H46N3O5-
Molecular Weight444.64 g/mol
Exact Mass444.34
IUPAC Name(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoic acid;[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]azanide
SMILESCC(C)(C)OC(=O)CCCCCCC[NH-].CC(C)C[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H24NO2.C11H22N2O3/c1-12(2,3)15-11(14)9-7-5-4-6-8-10-13;1-6(2)5-8(12)10(14)13-9(7(3)4)11(15)16/h13H,4-10H2,1-3H3;6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/q-1;/t;8-,9-/m.0/s1
InChIKeyGEDIESNGQDXJKF-LGIJPLARSA-N
XLogP4.31
TPSA142.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.64
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 175962941
3-methyl-2-[[(2S)-3-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]butanoyl]amino]butanoic acid
CID 142118833
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18301950
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446073
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18302149
(4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid
CID 145456420
(2S,3S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoic acid
CID 61173670
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 22706407
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 22702651
2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 104903192
methyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate
CID 43707626
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 175856557

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoic acid;[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]azanide?
The IUPAC name of (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoic acid;[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]azanide (CID 131714867) is (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoic acid;[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]azanide.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoic acid;[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]azanide?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoic acid;[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]azanide is CC(C)(C)OC(=O)CCCCCCC[NH-].CC(C)C[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoic acid;[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]azanide?
The InChIKey is GEDIESNGQDXJKF-LGIJPLARSA-N. The full InChI is InChI=1S/C12H24NO2.C11H22N2O3/c1-12(2,3)15-11(14)9-7-5-4-6-8-10-13;1-6(2)5-8(12)10(14)13-9(7(3)4)11(15)16/h13H,4-10H2,1-3H3;6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/q-1;/t;8-,9-/m.0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoic acid;[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]azanide?
(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoic acid;[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]azanide has a molecular weight of 444.64 g/mol, XLogP of 4.31, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoic acid;[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]azanide is sourced from PubChem (CID 131714867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).