(2R)-5-amino-2-[[(2S,3R)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid

C25H47N3O5 — CID 144998851

IUPAC(2R)-5-amino-2-[[(2S,3R)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](CCC(N)=O)C(=O)O)[C@H](C)CC
InChIInChI=1S/C25H47N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-22(30)28-23(19(3)5-2)24(31)27-20(25(32)33)17-18-21(26)29/h19-20,23H,4-18H2,1-3H3,(H2,26,29)(H,27,31)(H,28,30)(H,32,33)/t19-,20-,23+/m1/s1
InChIKeyXURHMXKGEZMFML-VIZSFHNOSA-N
MW469.67 g/mol
LogP4.05
Rot. Bonds21

About (2R)-5-amino-2-[[(2S,3R)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid

(2R)-5-amino-2-[[(2S,3R)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 144998851) has the molecular formula C25H47N3O5 and a molecular weight of 469.67 g/mol. Its IUPAC name is (2R)-5-amino-2-[[(2S,3R)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-5-amino-2-[[(2S,3R)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid
PubChem CID144998851
Molecular FormulaC25H47N3O5
Molecular Weight469.67 g/mol
Exact Mass469.35
IUPAC Name(2R)-5-amino-2-[[(2S,3R)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](CCC(N)=O)C(=O)O)[C@H](C)CC
InChIInChI=1S/C25H47N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-22(30)28-23(19(3)5-2)24(31)27-20(25(32)33)17-18-21(26)29/h19-20,23H,4-18H2,1-3H3,(H2,26,29)(H,27,31)(H,28,30)(H,32,33)/t19-,20-,23+/m1/s1
InChIKeyXURHMXKGEZMFML-VIZSFHNOSA-N
XLogP4.05
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.67
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-5-amino-2-[[(2S,3R)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797
(4R)-5-methoxy-4-[[(2S)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 118668683
CID 175770301
CID 175770301
5-[[5-[[5-[[4-[[5-[[5-[[4-[[5-[[5-[[4-[[5-[[5-[[4-[[5-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 177284964
5-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 177284939
5-amino-2-(2-methyldodecanoylamino)-5-oxopentanoic acid
CID 90241102
2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)
CID 175413316
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275

Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-2-[[(2S,3R)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2R)-5-amino-2-[[(2S,3R)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid (CID 144998851) is (2R)-5-amino-2-[[(2S,3R)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-5-amino-2-[[(2S,3R)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2R)-5-amino-2-[[(2S,3R)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid is CCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](CCC(N)=O)C(=O)O)[C@H](C)CC.
What is the InChIKey of (2R)-5-amino-2-[[(2S,3R)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid?
The InChIKey is XURHMXKGEZMFML-VIZSFHNOSA-N. The full InChI is InChI=1S/C25H47N3O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-22(30)28-23(19(3)5-2)24(31)27-20(25(32)33)17-18-21(26)29/h19-20,23H,4-18H2,1-3H3,(H2,26,29)(H,27,31)(H,28,30)(H,32,33)/t19-,20-,23+/m1/s1.
What are the key properties of (2R)-5-amino-2-[[(2S,3R)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid?
(2R)-5-amino-2-[[(2S,3R)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 469.67 g/mol, XLogP of 4.05, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-amino-2-[[(2S,3R)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 144998851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).